ChemSpider 2D Image | (3aR,5aS,6R,7R,9aR,9bS)-6-[(Benzoyloxy)methyl]-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl benzoate | C34H38O7

(3aR,5aS,6R,7R,9aR,9bS)-6-[(Benzoyloxy)methyl]-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl benzoate

  • Molecular FormulaC34H38O7
  • Average mass558.661 Da
  • Monoisotopic mass558.261780 Da
  • ChemSpider ID34537740

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3aR,5aS,6R,7R,9aR,9bS)-6-[(Benzoyloxy)methyl]-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl benzoate [ACD/IUPAC Name]
(3aR,5aS,6R,7R,9aR,9bS)-6-[(Benzoyloxy)methyl]-3a,6,9a-trimethyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodecahydronaphtho[2,1-b]furan-7-yl-benzoat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(3aR,5aS,6R,7R,9aR,9bS)-7-(benzoyloxy)-6-[(benzoyloxy)methyl]dodecahydro-3a,6,9a-trimethylnaphtho[2,1-b]furan-2-yl]- [ACD/Index Name]
Benzoate de (3aR,5aS,6R,7R,9aR,9bS)-6-[(benzoyloxy)méthyl]-3a,6,9a-triméthyl-2-(2-oxo-2,5-dihydro-3-furanyl)dodécahydronaphto[2,1-b]furan-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 677.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 282.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 45880.26
ACD/KOC (pH 5.5): 75574.30
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 45880.26
ACD/KOC (pH 7.4): 75574.30
Polar Surface Area: 88 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 443.3±5.0 cm3

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