ChemSpider 2D Image | 2-{(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(3-Methoxy-3-oxopropyl)-3a,9a-dimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6-yl}acrylic acid | C31H46O5

2-{(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(3-Methoxy-3-oxopropyl)-3a,9a-dimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6-yl}acrylic acid

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID29417853

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 6-(1-carboxyethenyl)-1-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]decahydro-3a,9a-dimethyl-, α-methyl ester, (1R,3aS,3bS,6R,6aR,7aS,9aR)- [ACD/Index Name]
2-{(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(3-Methoxy-3-oxopropyl)-3a,9a-dimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6-yl}acrylic acid [ACD/IUPAC Name]
2-{(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(3-Methoxy-3-oxopropyl)-3a,9a-dimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6-yl}acrylsäure [German] [ACD/IUPAC Name]
Acide 2-{(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(3-méthoxy-3-oxopropyl)-3a,9a-diméthyl-1-[(2R)-6-méthyl-4-oxo-5-heptén-2-yl]dodécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6-yl}acrylique [French] [ACD/IUPAC 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: 604.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 187.6±15.3 °C
Index of Refraction: 1.541
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 7573.06
ACD/KOC (pH 5.5): 9613.24
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 122.10
ACD/KOC (pH 7.4): 154.99
Polar Surface Area: 81 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 446.4±5.0 cm3

Click to predict properties on the Chemicalize site


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