ChemSpider 2D Image | (2E,6R)-6-[(3S,3aS,5aS,6R,7S)-6-(2-Carboxyethyl)-7-isopropenyl-3,3a,6-trimethyl-2,3,3a,4,5,5a,6,7-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxo-2-heptenoic acid | C30H42O5

(2E,6R)-6-[(3S,3aS,5aS,6R,7S)-6-(2-Carboxyethyl)-7-isopropenyl-3,3a,6-trimethyl-2,3,3a,4,5,5a,6,7-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxo-2-heptenoic acid

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID58825971

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,6R)-6-[(3S,3aS,5aS,6R,7S)-6-(2-Carboxyethyl)-7-isopropenyl-3,3a,6-trimethyl-2,3,3a,4,5,5a,6,7-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxo-2-heptenoic acid [ACD/IUPAC Name]
(2E,6R)-6-[(3S,3aS,5aS,6R,7S)-6-(2-Carboxyethyl)-7-isopropenyl-3,3a,6-trimethyl-2,3,3a,4,5,5a,6,7-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-4-oxo-2-heptensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R,4E)-5-carboxy-1-methyl-3-oxo-4-hexen-1-yl]-2,3,3a,4,5,5a,6,7-octahydro-3,3a,6-trimethyl-7-(1-methylethenyl)-, (3S,3aS,5aS,6R,7S)- [ACD/Index Name]
Acide (2E,6R)-6-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyéthyl)-7-isopropényl-3,3a,6-triméthyl-2,3,3a,4,5,5a,6,7-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-4-oxo-2-hepténoïque [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: 644.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 357.6±26.6 °C
Index of Refraction: 1.556
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 178.32
ACD/KOC (pH 5.5): 230.74
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 92 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 425.7±5.0 cm3

Click to predict properties on the Chemicalize site


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