ChemSpider 2D Image | (3aR,7S,8aR)-7-Methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one | C15H18O3

(3aR,7S,8aR)-7-Methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID59719032

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,7S,8aR)-7-Methyl-3-methylen-6-[(1E)-3-oxo-1-buten-1-yl]-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-on [German] [ACD/IUPAC Name]
(3aR,7S,8aR)-7-Methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one [ACD/IUPAC Name]
(3aR,7S,8aR)-7-Méthyl-3-méthylène-6-[(1E)-3-oxo-1-butén-1-yl]-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one [French] [ACD/IUPAC Name]
2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-[(1E)-3-oxo-1-buten-1-yl]-, (3aR,7S,8aR)- [ACD/Index 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: 444.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 199.1±28.8 °C
Index of Refraction: 1.528
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.05
ACD/KOC (pH 5.5): 328.84
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.05
ACD/KOC (pH 7.4): 328.84
Polar Surface Area: 43 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 222.2±5.0 cm3

Click to predict properties on the Chemicalize site


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