ChemSpider 2D Image | (3bS,6S,8aS,8bR,10aR)-2-Cyano-3a,5a-dimethylhexadecahydroindeno[5,4-e]isoindol-6-yl acetate | C20H30N2O2

(3bS,6S,8aS,8bR,10aR)-2-Cyano-3a,5a-dimethylhexadecahydroindeno[5,4-e]isoindol-6-yl acetate

  • Molecular FormulaC20H30N2O2
  • Average mass330.464 Da
  • Monoisotopic mass330.230713 Da
  • ChemSpider ID58818070

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3bS,6S,8aS,8bR,10aR)-2-Cyan-3a,5a-dimethylhexadecahydroindeno[5,4-e]isoindol-6-yl-acetat [German] [ACD/IUPAC Name]
(3bS,6S,8aS,8bR,10aR)-2-Cyano-3a,5a-dimethylhexadecahydroindeno[5,4-e]isoindol-6-yl acetate [ACD/IUPAC Name]
Acétate de (3bS,6S,8aS,8bR,10aR)-2-cyano-3a,5a-diméthylhexadécahydroindéno[5,4-e]isoindol-6-yle [French] [ACD/IUPAC Name]
Indeno[5,4-e]isoindole-2(1H)-carbonitrile, 6-(acetyloxy)tetradecahydro-3a,5a-dimethyl-, (3bS,6S,8aS,8bR,10aR)- [ACD/Index Name]
68922-89-4 [RN]
Propanoic acid, 3,3'-[(phenylmethylene)bis(thio)]bis-, 2-ethylhexyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.8±26.8 °C
Index of Refraction: 1.549
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.62
ACD/KOC (pH 5.5): 3420.79
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.62
ACD/KOC (pH 7.4): 3420.79
Polar Surface Area: 53 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 289.3±5.0 cm3

Click to predict properties on the Chemicalize site


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