ChemSpider 2D Image | (3aS,5aS,7S,8S,9aS,9bS)-7-(4-Methoxyphenoxy)-9a-methyl-2-oxododecahydro-1H-cyclopenta[a]naphthalen-8-yl methanesulfonate | C22H30O6S

(3aS,5aS,7S,8S,9aS,9bS)-7-(4-Methoxyphenoxy)-9a-methyl-2-oxododecahydro-1H-cyclopenta[a]naphthalen-8-yl methanesulfonate

  • Molecular FormulaC22H30O6S
  • Average mass422.535 Da
  • Monoisotopic mass422.176300 Da
  • ChemSpider ID30658678

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,5aS,7S,8S,9aS,9bS)-7-(4-Methoxyphenoxy)-9a-methyl-2-oxododecahydro-1H-cyclopenta[a]naphthalen-8-yl methanesulfonate [ACD/IUPAC Name]
(3aS,5aS,7S,8S,9aS,9bS)-7-(4-Methoxyphenoxy)-9a-methyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-8-yl-methansulfonat [German] [ACD/IUPAC Name]
2H-Benz[e]inden-2-one, dodecahydro-7-(4-methoxyphenoxy)-9a-methyl-8-[(methylsulfonyl)oxy]-, (3aS,5aS,7S,8S,9aS,9bS)- [ACD/Index Name]
Méthanesulfonate de (3aS,5aS,7S,8S,9aS,9bS)-7-(4-méthoxyphénoxy)-9a-méthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalén-8-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.8±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.87
ACD/KOC (pH 5.5): 1291.79
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.87
ACD/KOC (pH 7.4): 1291.79
Polar Surface Area: 87 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 332.7±5.0 cm3

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