ChemSpider 2D Image | (3aS,7aR)-6-[(2E)-4-(2-Hydroxy-5-methoxy-3-methylphenyl)-2-methyl-2-buten-1-yl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-one | C28H40O4

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

  • Molecular FormulaC28H40O4
  • Average mass440.615 Da
  • Monoisotopic mass440.292664 Da
  • ChemSpider ID24637545

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 191.0±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18115.11
ACD/KOC (pH 5.5): 38859.02
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18109.80
ACD/KOC (pH 7.4): 38847.63
Polar Surface Area: 67 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 404.0±3.0 cm3

Click to predict properties on the Chemicalize site


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