ChemSpider 2D Image | (1R,3aR,5S,7aR)-5-[(2,3-Dimethylphenyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-one | C27H43NO

(1R,3aR,5S,7aR)-5-[(2,3-Dimethylphenyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-one

  • Molecular FormulaC27H43NO
  • Average mass397.636 Da
  • Monoisotopic mass397.334473 Da
  • ChemSpider ID29415048
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,3aR,5S,7aR)-5-[(2,3-Dimethylphenyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(1R,3aR,5S,7aR)-5-[(2,3-Dimethylphenyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-one [ACD/IUPAC Name]
(1R,3aR,5S,7aR)-5-[(2,3-Diméthylphényl)amino]-3a,7a-diméthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, 1-[(1R)-1,5-dimethylhexyl]-5-[(2,3-dimethylphenyl)amino]octahydro-3a,7a-dimethyl-, (1R,3aR,5S,7aR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 119.5±26.9 °C
Index of Refraction: 1.538
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 156614.80
ACD/KOC (pH 5.5): 181836.56
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 157062.70
ACD/KOC (pH 7.4): 182356.59
Polar Surface Area: 29 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 399.2±3.0 cm3

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