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Chemical Structure| 2186-92-7 Chemical Structure| 2186-92-7

Structure of 2186-92-7

Chemical Structure| 2186-92-7

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CAS No.: 2186-92-7

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Product Details of [ 2186-92-7 ]

CAS No. :2186-92-7
Formula : C10H14O3
M.W : 182.22
SMILES Code : COC(OC)C1=CC=C(OC)C=C1
MDL No. :MFCD00036507
InChI Key :NNHYAHOTXLASEA-UHFFFAOYSA-N
Pubchem ID :75140

Safety of [ 2186-92-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Computational Chemistry of [ 2186-92-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.4
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 49.68
TPSA ?

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

27.69 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.33
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

1.53
Log Po/w (WLOGP)?

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

1.66
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.

1.63
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

1.88
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.8

Water Solubility

Log S (ESOL):?

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

-2.01
Solubility 1.78 mg/ml ; 0.00975 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-1.72
Solubility 3.47 mg/ml ; 0.019 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

-2.83
Solubility 0.271 mg/ml ; 0.00149 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.

-6.33 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

 1.0
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)

 1.47

Application In Synthesis of [ 2186-92-7 ]

* 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 [ 2186-92-7 ]

[ 2186-92-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 2186-92-7 ]
  • [ 54439-75-7 ]
  • 2
  • [ 2186-92-7 ]
  • [ 48149-72-0 ]
  • (4aR,6S,7R,8R,8aR)-6-Allyloxy-2-(4-methoxy-phenyl)-hexahydro-pyrano[3,2-d][1,3]dioxine-7,8-diol [ No CAS ]
  • 3
  • [ 67442-07-3 ]
  • [ 2186-92-7 ]
  • [ 905927-08-4 ]
  • 4
  • [ 81-13-0 ]
  • [ 2186-92-7 ]
  • [ 1196055-91-0 ]
  • 5
  • [ 2186-92-7 ]
  • [ 73522-17-5 ]
  • C12H16O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With camphor-10-sulfonic acid; In dichloromethane;Reflux; Into a 50 mL round bottom flask, diol 22 (0.2 g, 3.3 mmol), CSA (catalytic amount), anisaldehyde dimethyl acetal (0.91 g, 5.0 mmol) and CH2Cl2 (12 mL) were added and refluxed for 20 h. The reaction mixture was quenched with triethylamine (2 mL). The solvent was removed with a rotary evaporator and the resulting crude acetal was directly utilized for the next reaction without further purification. The crude acetal (0.5 g) was dissolved in 15 mL of dry CH2Cl2 and cooled to -78 C. To this, diisobutyaluminium hydride (2.6 mL, 3.6 mmol, and 1.4 M solution in toluene) was added and stirred for 2 h at -30 C. The reaction mixture was quenched with saturated sodium potassium tartrate solution and stirred for 6 h at room temperature. The reaction mixture was extracted with CH2Cl2 (3 * 10 mL). The combined organic layers were dried over anhydrous Na2SO4 and concentrated under reduced pressure. The resulting crude was purified by column chromatography to afford compound 13 (0.38 g, 1.8 mmol, 80%) as a colorless oil. (c 1.5, CHCl3). IR [NEAT]: 3426, 2926, 2875, 1612, 1586, 1513, 1247, 1034, 820, 516 cm-1. 1H NMR, (300 MHz, CDCl3): delta 7.30-7.26 (m, 2H), 6.90-6.87 (m, 2H), 4.56 (d, J = 11.2 Hz, 1H), 4.46 (d, J = 11.2 Hz, 1H), 3.80 (s, 3H), 3.80-3.72 (m, 1H), 3.70-3.65 (m, 1H), 3.55-3.39 (m, 1H), 1.97 (br s, 1H), 1.72-1.39 (m, 2H), 0.92 (t, J = 7.5 Hz, 3H) ppm. 13C NMR (75 MHz, CDCl3): delta 159.2, 129.3, 128.6, 113.9, 80.7, 71.1, 64.9, 55.2, 23.5, 9.6 ppm. MS(ESI): m/z 233 [M+Na]+. HRMS(ESI) m/z calculated for C12H18O3Na 233.11482, found: 233.11446.
  • 6
  • [ 67-56-1 ]
  • [ 2186-92-7 ]
  • [ 135544-68-2 ]
  • [ 1397-89-3 ]
  • C68H91NO21 [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% A suitable fully protected intermediate was quickly generated from AmB (Scheme 3, FIG. 16). This sequence involved Alloc protection of the amine, C3/C5 and C9/C11 rho-methoxyphenyl acetal formation, TES silylation of the remaining alcohols, and lastly TMSE formation of the C16 carboxylate to form fully protected intermediate 5. Exposure of 5 to NaHMDS at low temperatures smoothly eliminated the C3 alcohol, generating an alpha-beta unsaturated lactone. Stryker reduction of this intermediate efficiently reduced the unsaturation yielding 6, leaving only a deprotection sequence to generate C3deOAmB. Exposure of 6 to HF cleanly removed the TES groups, followed by TBAF-promoted TMSE removal. Methyl ketal and PMP ketal hydrolysis was achieved concomitantly under acidic conditions with HCl. Efforts are currently underway to achieve the final Alloc deprotection of 7 and synthesize C3deOAmB.
 

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