ChemSpider 2D Image | Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoate | C27H44O6

Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoate

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID31047189

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Diméthylbutanoyl)oxy]-2,6-diméthyl-1,2,6,7,8,8a-hexahydro-1-naphtalényl}-3,5-dihydroxyheptanoate d'éthyle [French] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, ethyl ester, (βR,δR,1S,2S,6R,8S,8aR)- [ACD/Index Name]
Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl}-3,5-dihydroxyheptanoate [ACD/IUPAC Name]
Ethyl-(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalinyl}-3,5-dihydroxyheptanoat [German] [ACD/IUPAC Name]
864357-87-9 [RN]
ethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoate
Simvastatin hydroxy acid ethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 184.6±23.6 °C
Index of Refraction: 1.520
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3962.82
ACD/KOC (pH 5.5): 13093.19
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3962.82
ACD/KOC (pH 7.4): 13093.19
Polar Surface Area: 93 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 424.8±5.0 cm3

Click to predict properties on the Chemicalize site


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