ChemSpider 2D Image | 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-7-Isopropenyl-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid | C27H42O4

3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-7-Isopropenyl-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID28424338

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S)-tetrahydro-2-methyl-5-oxo-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-7-Isopropenyl-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-7-Isopropenyl-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]dodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-7-isopropényl-6,9a,9b-triméthyl-3-[(2S)-2-méthyl-5-oxotétrahydro-2-furanyl]dodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
2202-01-9 [RN]
Eichlerialactone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 91.7±6.0 kJ/mol
Flash Point: 178.5±23.6 °C
Index of Refraction: 1.515
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 8344.81
ACD/KOC (pH 5.5): 12987.37
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 132.96
ACD/KOC (pH 7.4): 206.94
Polar Surface Area: 64 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 403.1±3.0 cm3

Click to predict properties on the Chemicalize site


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