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CAS No. : | 69225-59-8 | MDL No. : | MFCD00006652 |
Formula : | C11H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | COKVDTKAWIFNTH-UHFFFAOYSA-N |
M.W : | 198.26 | Pubchem ID : | 587968 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.91 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 2.28 |
Log Po/w (XLOGP3) : | 1.04 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 1.19 |
Log Po/w (SILICOS-IT) : | 2.62 |
Consensus Log Po/w : | 1.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.72 |
Solubility : | 3.74 mg/ml ; 0.0189 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 8.33 mg/ml ; 0.042 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.623 mg/ml ; 0.00314 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335-H412 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With potassium peroxymonosulfate; sodium ortho-iodobenzenesulfonate; sodium sulfate In ethyl acetate at 70℃; for 8 h; | 6.1mg (0.02mmol) of sodiuim 2-iodobenzenesulfonate prepared by Preparation Example 4, 0.49g (0.8mmol) of powdered Oxone (registered trademark), 0.5g (3.5mol) of anhydrous sodium sulfate and 200mg (1mmol) of 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol were added to 5ml of ethyl acetate, and the mixture was heated at 70 °C while being stirred under a nitrogen for eight hours. The later treatment was carried out in the same way as in Example 1, and then 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one was obtained. The yield of the obtained 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one was determined and the result is shown in Table 2. (Yield 91percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.5% | With sulfuric acid In water at 90℃; | Example 1; 3,3-Dimethyl-l,5-dioxaspiro[5.5]undecan-9-one.; A continuous extraction apparatus is assembled. A 500 mL extraction solvent pot is charged with 250 mLπ-hexane and 5.00 g sodium bicarbonate. An oil bath is heated to 90°C. A 500 mL reaction pot is charged with 82.5 g (0.792 mol, 2.33 equiv) neopentyl glycol, 338 mLH20, 0.79 mL (1.45 g, 14.8 mmol, 4.35 molpercent) of 98percent sulfuric acid, and 38.08 g (0.340 mol) of 1,4-cyclohexanedione. π-Hexane (85 mL) is then added to bring the pot volume to the extractor return sidearm. The extraction pot is immediately immersed in the oil bath and the reaction mixture stir rate is increased to the point where there is efficient mixing in the lower (aqueous) phase but not in the upper (π-hexane) phase in the extractor. The extraction is continued for 99 h.The suspension is cooled to 25°C and the precipitate is suction filtered, washed with 50 niLπ-hexane, and air dried 2 h at 25°C to afford 10.71 g of crude bisketal as a colorless solid. The bulk of the π-hexane is distilled from the combined mother liquors and the resulting suspension is cooled (95 g). Methanol (250 mL) is added and 163 mL of a mixture of the methanol-hexane azeotrope (28:72) and methanol are distilled to a head temperature of 60°C (bath 90°C). The suspension (168 g) is cooled to 25°C and water (100 mL) is added dropwise over 10 min. After stirring overnight, the precipitate is suction filtered, and air dried several h at 25°C to afford 7.22 g of additional crude bisketal as a colorless solid.The mother liquors are concentrated by distillation (dry ice-acetone cold finger condenser) at 30-35°C and 40-45 mm Hg ( 146 mL distillate collected) . The resulting suspension is cooled to 0-5°C and stirred for 90 min. The precipitate is suction filtered (mother liquors are used to complete the transfer) and air dried 24 h at 25°C to afford 50.17 g (74.5percent) of the monoketal 54 as a colorless solid.The combined crude bisketal crops ( 17.62 g) are resuspended in 200 mL water and stirred for I h. The insoluble material is suction filtered and air dried 6 h at 25°C to afford 13.06 g of bisketal as a colorless solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97.2% | With sodium hydrogencarbonate In water; toluene; acetonitrile | EXAMPLE 1 3,3-Dimethyl-1,5-dioxaspiro<5.5>undecan-9-one Forty grams (0.2 mol) of 3,3-dimethyl-1,5-dioxaspiro<5.5>undecan-9-ol were dissolved in 400 ml of acetonitrile, and 23.5 g of sodium bicarbonate was added thereto with stirring. Next, 40.0 g of silica gel (MCB Grade 62 60-200 mesh) was added to the mixture, which was followed by the addition of 40.0 g (0.28 mol) of calcium hypochlorite (Fisher Chemical Company) portionwise over a period of 90 seconds. The reaction mixture was stirred at 23.5° C. for one hour and then heated slowly to 28.5° C., and the reaction mixture was stirred overnight. The mixture was filtered into a stirring solution of 8.0 g of sodium bicarbonate in 80 ml of water. The flask was rinsed with 200 ml of toluene and the filtrate was stirred for 90 minutes. The mixture was partially evaporated under reduced pressure and 400 ml of toluene was added thereto. The organic phase was washed with 100 ml of a saturated aqueous sodium chloride solution containing 5.0 g of sodium bicarbonate. The organic phase was dried over anhydrous sodium sulfate. The volatiles were removed under reduced pressure and the residue was held under vacuum for about 60 hours. A total of 38.56 g of 3,3-dimethyl-1,5-dioxaspiro<5.5>-undecan-9-one was obtained having a purity of 93.7percent by gas chromatographic analysis (97.2percent crude yield). |
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