ChemSpider 2D Image | (3aS,7aS)-3a-(3,5-Dimethoxyphenyl)-1-[(1S)-2-methoxy-1-phenylethyl]-2,3,3a,4,5,7a-hexahydro-1H-indole | C25H31NO3

(3aS,7aS)-3a-(3,5-Dimethoxyphenyl)-1-[(1S)-2-methoxy-1-phenylethyl]-2,3,3a,4,5,7a-hexahydro-1H-indole

  • Molecular FormulaC25H31NO3
  • Average mass393.518 Da
  • Monoisotopic mass393.230408 Da
  • ChemSpider ID30651701

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,7aS)-3a-(3,5-Dimethoxyphenyl)-1-[(1S)-2-methoxy-1-phenylethyl]-2,3,3a,4,5,7a-hexahydro-1H-indol [German] [ACD/IUPAC Name]
(3aS,7aS)-3a-(3,5-Dimethoxyphenyl)-1-[(1S)-2-methoxy-1-phenylethyl]-2,3,3a,4,5,7a-hexahydro-1H-indole [ACD/IUPAC Name]
(3aS,7aS)-3a-(3,5-Diméthoxyphényl)-1-[(1S)-2-méthoxy-1-phényléthyl]-2,3,3a,4,5,7a-hexahydro-1H-indole [French] [ACD/IUPAC Name]
1H-Indole, 3a-(3,5-dimethoxyphenyl)-2,3,3a,4,5,7a-hexahydro-1-[(1S)-2-methoxy-1-phenylethyl]-, (3aS,7aS)- [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: 499.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 135.7±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 13.78
ACD/KOC (pH 5.5): 65.44
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 535.98
ACD/KOC (pH 7.4): 2544.90
Polar Surface Area: 31 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 350.4±3.0 cm3

Click to predict properties on the Chemicalize site


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