ChemSpider 2D Image | (3aS,4S,10aS,10bS)-6-Methyl-2-oxo-3,3a,4,5,7,8,9,10,10a,10b-decahydro-2H-cyclohepta[ij]isochromen-4-yl acetate | C16H22O4

(3aS,4S,10aS,10bS)-6-Methyl-2-oxo-3,3a,4,5,7,8,9,10,10a,10b-decahydro-2H-cyclohepta[ij]isochromen-4-yl acetate

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID26995463

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4S,10aS,10bS)-6-Methyl-2-oxo-3,3a,4,5,7,8,9,10,10a,10b-decahydro-2H-cyclohepta[ij]isochromen-4-yl acetate [ACD/IUPAC Name]
(3aS,4S,10aS,10bS)-6-Methyl-2-oxo-3,3a,4,5,7,8,9,10,10a,10b-decahydro-2H-cyclohepta[ij]isochromen-4-yl-acetat [German] [ACD/IUPAC Name]
2H-Cyclohepta[ij][2]benzopyran-2-one, 4-(acetyloxy)-3,3a,4,5,7,8,9,10,10a,10b-decahydro-6-methyl-, (3aS,4S,10aS,10bS)- [ACD/Index Name]
Acétate de (3aS,4S,10aS,10bS)-6-méthyl-2-oxo-3,3a,4,5,7,8,9,10,10a,10b-décahydro-2H-cyclohepta[ij]isochromén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 214.7±27.1 °C
Index of Refraction: 1.527
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.63
ACD/KOC (pH 5.5): 848.38
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.63
ACD/KOC (pH 7.4): 848.38
Polar Surface Area: 53 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 237.8±5.0 cm3

Click to predict properties on the Chemicalize site


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