ChemSpider 2D Image | Methyl 3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6-vinyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoate | C30H44O4

Methyl 3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6-vinyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoate

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID26348057

  • defined stereocentres - 9 of 9 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, 1-[(1S)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-6-ethenyldecahydro-3a,9a-dimethyl-, methyl ester, (1R,3aS,3bS,6S,6aR,7aS ,9aR)- [ACD/Index Name]
3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-Diméthyl-1-{(1S)-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-6-vinyldécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6-vinyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-3a,9a-dimethyl-1-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-6-vinyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propanoat [German] [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: 557.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 271.2±23.8 °C
Index of Refraction: 1.544
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 249179.34
ACD/KOC (pH 5.5): 253745.28
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 249179.34
ACD/KOC (pH 7.4): 253745.28
Polar Surface Area: 53 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 424.2±5.0 cm3

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