ChemSpider 2D Image | (3aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one | C17H23NO3

(3aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID57256970

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-on [German] [ACD/IUPAC Name]
(3aS)-3a-(3,4-Dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one [ACD/IUPAC Name]
(3aS)-3a-(3,4-Diméthoxyphényl)-1-méthyloctahydro-6H-indol-6-one [French] [ACD/IUPAC Name]
6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS)- [ACD/Index Name]
24880-43-1 [RN]
Mesembrine [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.3±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.71
Polar Surface Area: 39 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 255.2±3.0 cm3

Click to predict properties on the Chemicalize site


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