ChemSpider 2D Image | (3aS,5R,6S,7aR)-6-Hydroxy-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyloctahydro-4H-inden-4-one | C28H42O5

(3aS,5R,6S,7aR)-6-Hydroxy-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyloctahydro-4H-inden-4-one

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID24635655
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3aS,5R,6S,7aR)-6-Hydroxy-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyloctahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(3aS,5R,6S,7aR)-6-Hydroxy-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyloctahydro-4H-inden-4-one [ACD/IUPAC Name]
(3aS,5R,6S,7aR)-6-Hydroxy-6-[(2E)-4-(2-hydroxy-5-méthoxy-3-méthylphényl)-2-méthyl-2-butén-1-yl]-5-(2-hydroxy-2-méthylpropyl)-3a,7a-diméthyloctahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, octahydro-6-hydroxy-6-[(2E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-, (3aS,5R,6S,7aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 596.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 190.0±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1172.33
ACD/KOC (pH 5.5): 5475.51
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1171.97
ACD/KOC (pH 7.4): 5473.83
Polar Surface Area: 87 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 410.2±3.0 cm3

Click to predict properties on the Chemicalize site






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