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Chemical Structure| 78-19-3 Chemical Structure| 78-19-3

Structure of 78-19-3

Chemical Structure| 78-19-3

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CAS No.: 78-19-3

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Product Details of [ 78-19-3 ]

CAS No. :78-19-3
Formula : C11H16O4
M.W : 212.24
SMILES Code : C=CC1OCC2(COC(OC2)C=C)CO1
MDL No. :MFCD00006564
InChI Key :OOXMQACSWCZQLX-UHFFFAOYSA-N
Pubchem ID :66218

Safety of [ 78-19-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H315-H318-H335-H411
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501
Class:9
UN#:3077
Packing Group:Ⅲ

Computational Chemistry of [ 78-19-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 0
Fraction Csp3 0.64
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 53.89
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

36.92 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.53
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.85
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.09
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.64
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.0
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.42

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.56
Solubility 5.85 mg/ml ; 0.0276 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.21
Solubility 13.1 mg/ml ; 0.0619 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.21
Solubility 13.1 mg/ml ; 0.0619 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.99 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 4.33

Application In Synthesis of [ 78-19-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 78-19-3 ]

[ 78-19-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 115-77-5 ]
  • [ 78-19-3 ]
YieldReaction ConditionsOperation in experiment
Example 9 Addition of Alcohols to the Acrolein Carbon-Oxygen Double Bond 400 grams of acrolein prepared according to Example 2-B is added to 320 grams of commercial grade pentaerythritol in a 1-liter glass round-bottomed flask. Then, 0.7 grams of para-toluene sulfonic acid catalyst is added and the resulting slurry is stirred and heated to 55-60 C. for about three hours. Then the catalyst is neutralized by addition of a weak base and the excess acrolein, water of reaction, and acetaldehyde is removed by distillation at about 80-90 mm Hg. When the reactor temperature reaches about 60 C., the pressure is reduced to about 3 mm Hg and the product 3,9-divinylspirobi(m-dioxane) is collected overheat.
  • 4
  • [ 78-19-3 ]
  • [ 65967-52-4 ]
YieldReaction ConditionsOperation in experiment
82% Example 1: Preparation of 3, 9-diethylidene-2,4, 8,10-tetraoxaspiro [5.5] undecane, DETOSU, 1. To a clean, dry 22 L photochemical reactor fitted with a thermowell, condenser, and mechanical stirrer, under nitrogen atmosphere was added 10 L pentane and 2072g (9.76 mol) <strong>[78-19-3]3,9-divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane</strong>, 2. The mixture was stirred at reflux for 40 minutes to degas the solvent, then 5.9 mL (8.79 g, 44.9 mmol, 0.45 mol%) iron pentacarbonyl was added, and the solution refluxed for an additional 15 minutes. The resulting solution was refluxed under irradiation with a 450 W medium pressure quartz mercury vapor UV lamp (Ace-Hanovia) in a reflector housing for 30 minutes, refluxed without irradiation for 90 minutes, refluxed under irradiation for 40 minutes, and refluxed without irradiation for 6 hours, by when GC showed that the starting material had been consumed and the amount of partially isomerized material was less than 5%. The reaction mixture was allowed to cool overnight while stirring, still under nitrogen atmosphere. About 10% (1 L) of the cooled reaction mixture was removed and used for in-process analysis. To the reactor containing the remaining 90% of the reaction mixture was added 50 mL triethylamine, and most of the pentane was removed by distillation under nitrogen atmosphere at atmospheric pressure with a pot temperature of 30-40C. The crude DETOSU, 1, wet with solvent, about 3.5 L, was dried (pressure 1-3 mbar, pot temperature 45-50 C) to give 1.9 Kg dried crude DETOSU (100% crude yield, 5% partially isomerized material by GC); and this was distilled in a short-path distillation apparatus with boiling chips (pressure-3 mbar, pot temperature 124-165C, head temperature 121-129C) to give 1762 g distilled crude DETOSU. To a clean, dry 22 L flask fitted with a thermowell, condenser, and mechanical stirrer, under a nitrogen atmosphere was added the distilled crude DETOSU from the previous paragraph, 10.6 L heptane, and 10 mL triethylamine. The mixture was heated to dissolution (~80C) with stirring, and allowed to cool to room temperature overnight, still under nitrogen atmosphere. Some gummy brown material was noticed adhering to the walls of the flask and thermowell; so the solution was decanted and the apparatus cleaned before returning the solution to the flask. The solution was reheated to 80C, resulting in a slightly cloudy solution, then cooled to -10C and crystallization started by scratching the inside of the flask walls with a glass rod. The solution warmed about 4C during crystallization before returning to -10C over about one hour. The mixture was held at -10C for an additional hour, then cooled to-20C and held for 15 minutes. The crystalline DETOSU was collected by cold centrifugation, using a Western States Model 1000-1476 perforated basket laboratory centrifuge fitted with a 60 um filter bag, under nitrogen atmosphere. The centrifuge was precooled with 4 L of -30C pentane while rotating, then the crystalline DETOSU slurry added under 100-160 xg, ensuring that excessive liquid did not accumulate in the basket. The centrifuge speed was increased to -1000 XG to dry the filter cake, which was then washed with 2.5 L of -30C pentane and centrifugation continued for an additional 30 minutes. A first crop of 927 g (54% yield, 2.8% partially isomerized material by GC) crystalline DETOSU was obtained. A second crop of 527 g was obtained from the mother liquor by a similar process, giving a total of 1513 g (82% yield) of crystalline DETOSU. The crystalline DETOSU was recrystallized using 8.5 L pentane and 8.5 mL triethylamine to give 982 g recrystallized DETOSU in the first crop; and this was distilled (pressure-3 mbar, pot temperature 129-145C, head temperature 121-129C) to give 879 g purified DETOSU, 1 (51% overall yield NMR consistent with structure of clean desired product, 1.7% partially isomerized material by GC).
With iron pentacarbonyl; for 8.25h;Inert atmosphere; Irradiation; DETOSU:In a 200 mL photochemical reactor with a thermowell and a condenser,It is also filled with nitrogen gas.100 mL of n-pentane and 20.72 g (97.6 mmol)3,9-divinyl-2,4,8,10-tetraoxanodecane is added to the reactor,The gas in the solvent was removed by stirring at reflux temperature for 40 min.Then 0.059 mL (87.9 mg) of iron pentacarbonyl was added to the mixture.Stirring was continued for 15 min at reflux temperature.The reaction solution is at reflux temperature,Irradiation with a 450W medium pressure quartz pump vapor arc lamp reflector for 30 minutes,Then remove the mask,The reaction was continued at reflux temperature for 90 min.Then the light reacted for 40 minutes.Remove the mask,Continue to react for 6h,When the raw material is shown to be consumed and the isomer material is less than 5%,The reaction solution was cooled and stirred overnight.Finally add 0.5mL of triethylamine,Remove n-pentane by distillation, obtained by vacuum drying to get rough3,9-diethylene-2,4,8,10-tetraoxa-[5.5]undecane(DETOSU) crude product,The pure DETOSU is then obtained by dissolving and distilling three times through n-heptane.
  • 5
  • [ 78-19-3 ]
  • [ 1011-95-6 ]
  • {(C6H5)2SnCH2CH2CHO2(CH2)2C(CH2)2O2CHCH2CH2}n [ No CAS ]
  • 6
  • [ 78-19-3 ]
  • [ 112-41-4 ]
  • C31H56O4 [ No CAS ]
  • C31H56O4 [ No CAS ]
  • 8
  • [ 78-19-3 ]
  • [ 42953-83-3 ]
  • 10-((5-(hydroxymethyl)-2-vinyl-1,3-dioxan-5-yl)methoxy)-3,3-dimethyl-2,3,4a,9,9a,10-hexahydro-1H-indeno[1,2-c]pyrazolo[1,2-a]pyrazol-1-one [ No CAS ]
 

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