ChemSpider 2D Image | 1-[(3aR,7S,8aS)-7-Methyl-3-methylene-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]-3-oxobutyl acetate | C17H22O5

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

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID35518570

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1-[(3aR,7S,8aS)-7-Methyl-3-methylen-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]-3-oxobutyl-acetat [German] [ACD/IUPAC Name]
1-[(3aR,7S,8aS)-7-Methyl-3-methylene-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]-3-oxobutyl acetate [ACD/IUPAC Name]
2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-, (3aR,7S,8aS)- [ACD/Index Name]
Acétate de 1-[(3aR,7S,8aS)-7-méthyl-3-méthylène-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl]-3-oxobutyle [French] [ACD/IUPAC Name]
Xanthinin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 210.6±28.8 °C
Index of Refraction: 1.513
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.77
ACD/KOC (pH 5.5): 450.39
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.77
ACD/KOC (pH 7.4): 450.39
Polar Surface Area: 70 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 265.1±5.0 cm3

Click to predict properties on the Chemicalize site


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