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[ CAS No. 51716-63-3 ] {[proInfo.proName]}

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Chemical Structure| 51716-63-3
Chemical Structure| 51716-63-3
Structure of 51716-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51716-63-3 ]

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Product Details of [ 51716-63-3 ]

CAS No. :51716-63-3 MDL No. :MFCD00003771
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 138.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 51716-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.74
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 0.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.48
Solubility : 46.2 mg/ml ; 0.334 mol/l
Class : Very soluble
Log S (Ali) : 0.1
Solubility : 172.0 mg/ml ; 1.24 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.39
Solubility : 5.69 mg/ml ; 0.0412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 51716-63-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51716-63-3 ]

* 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 [ 51716-63-3 ]

[ 51716-63-3 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 917-64-6 ]
  • [ 51716-63-3 ]
  • 3,7-Dimethyl-cis-bicyclo<3.3.0>octan [ No CAS ]
  • 2
  • [ 917-64-6 ]
  • [ 51716-63-3 ]
  • 3,7-Dimethyl-cis-bicyclo<3.3.0>octan-3,7-diol [ No CAS ]
  • 3
  • [ 54928-90-4 ]
  • [ 51716-63-3 ]
  • 4
  • [ 58648-36-5 ]
  • [ 51716-63-3 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride; acetic acid; In water; for 3.5h;Reflux; Inert atmosphere; Step 2 (cis)- Bicyclo[3.3.0]octane-3,7-dione; (cis)-Tetramethyl bicyclo[3.3.0]octane-3,7-dioxo-2,4,6,8-tetracarboxylate 14b (6.75 g, 0.02 mol) was dissolved in 3.3 mL of acetic acid followed by the addition of 30 mL of 1 M hydrochloric acid. The reaction solution was heated to reflux for 3.5 hours and then cooled down to room temperature. The reaction solution was extracted with dichloromethane (50 mL×3). The combined orgnic phase was concentrated under reduced pressure, added with 100 mL of dichloromethane, added dropwise with saturated sodium bicarbonate solution to adjust pH to 7 and seperated. The organic phase was dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure to obtain the title compound (cis)-bicyclo[3.3.0]octane -3,7-dione 14c (2 g, yield: 80.0%) as a white solid.
80% Step 2 (cis)-Bicyclo[3.3.0]octane-3,7-dione (cis)-Tetramethyl bicyclo[3.3.0]octane-3,7-dioxo-2,4,6,8-tetracarboxylate 14b (6.75 g, 0.02 mol) was dissolved in 3.3 mL of acetic acid followed by the addition of 30 mL of 1 M hydrochloric acid. The reaction solution was heated to reflux for 3.5 hours and then cooled down to room temperature. The reaction solution was extracted with dichloromethane (50 mL*3). The combined organic phase was concentrated under reduced pressure, added with 100 mL of dichloromethane, added dropwise with saturated sodium bicarbonate solution to adjust pH to 7 and separated. The organic phase was dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure to obtain the title compound (cis)-bicyclo[3.3.0]octane-3,7-dione 14c (2g, yield: 80.0%) as a white solid.
  • 5
  • [ 556-56-9 ]
  • [ 102065-01-0 ]
  • [ 51716-63-3 ]
  • [ 102065-02-1 ]
  • 6
  • [ 18669-04-0 ]
  • [ 51716-63-3 ]
  • [ 89487-28-5 ]
  • 7
  • [ 18669-04-0 ]
  • [ 51716-63-3 ]
  • [ 89487-16-1 ]
  • 8
  • [ 51716-63-3 ]
  • [ 143-33-9 ]
  • [ 111717-99-8 ]
  • 9
  • [ 51716-63-3 ]
  • [ 151-50-8 ]
  • [ 111717-99-8 ]
  • 10
  • [ 51716-63-3 ]
  • [ 145448-46-0 ]
  • [ 145433-62-1 ]
  • [ 145433-61-0 ]
  • 11
  • [ 68703-09-3 ]
  • [ 51716-63-3 ]
  • 12
  • [ 51716-63-3 ]
  • [ 542-92-7 ]
  • [ 139607-41-3 ]
  • 13
  • [ 51716-63-3 ]
  • [ 107-21-1 ]
  • [ 51716-62-2 ]
YieldReaction ConditionsOperation in experiment
56% With toluene-4-sulfonic acid; In benzene;Heating / reflux; Preparation of 7,7-(ethylidene acetal)bicyclo[3.3.0] octane-3-one 1; bIn a 250 ml round bottom flask equipped with a water segregator, tetrahydro-pentalene-2,5-dione 1a (3 g, 21 mmol) and ethane-1,2-diol (1.03 mL, 18.5 mmol) were dissolved in 150 mL benzene under stirring, then 4-methylbenzenesulfonic acid (50 mg, 0.21 mmol) was added. Upon completion of the addition, the reaction mixture was heated to reflux overnight and then cooled to room temperature. The solvent of benzene was removed under reduced pressure. The residue was purified by silica gel column chromatography to give the title compound 7,7-(ethylidene acetal)bicyclo[3.3.0] octane-3-one 1b (1.8 g, yield 56%) as a colorless oil.MS m/z (ESI): 183.5 [M+1].
40% With toluene-4-sulfonic acid; In toluene; at 100℃; for 10h; To (3as, 6as) -tetrahydropentadiene-2,5 (1H, 3H) -dione 1a (100 g, 725 mmol), ethylene glycol (40.4 g, 652 mmol), to the mixture with toluene (1.6 L), p-toluenesulfonic acid (12.4 g, 72.4 mmol) was added and the reaction mixture was heated to 100 C and stirred for 10 hours. Cool to room temperature and remove the solvent under reduced pressure. The residue was added with water and extracted with ethyl acetate (500 mL × 3). The combined organic phases were dried over anhydrous sodium sulfate, filtered to remove the drying agent, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (petroleum ether / ethyl acetate = 3/1) to obtain the target product (3aR,6aS)-tetrahydro-1H-spiro[pentalene-2,2'-[1,3]dioxolane]-5(3H)-one 1b (53 g, yellow oil), yield: 40%.
With toluene-4-sulfonic acid; In toluene; at 130℃; for 3h; Step 1 : To a solution of (3as,6as)-tetrahydropentalene-2,5(1 y,3H)-dione (500 mg, 3.62 mmol) in toluene (60 mL) was added ethylene glycol (226 mg, 3.65 mmol) and TsOH (20 mg) and the mixture was stirred at 130C for 3h, diluted with water and extracted with EtOAc. The organic portion was washed with brine, dried over Na2S04, filtered and concentrated to give (3a'R,6a'S)- tetrahydro-1 '/-/-spiro[[1 ,3]dioxolane-2,2'-pentalen]-5'(3'/-/)-one lnt-11a-1
  • 14
  • [ 51716-63-3 ]
  • [ 107-21-1 ]
  • [ 69552-45-0 ]
  • 15
  • [ 51716-63-3 ]
  • [ 108-98-5 ]
  • [ 139462-73-0 ]
  • [ 139462-72-9 ]
  • 17
  • [ 82416-02-2 ]
  • [ 51716-63-3 ]
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