ChemSpider 2D Image | (3aS,4aR,6S,8S,8aS,9R,10R)-6,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate | C33H40O10

(3aS,4aR,6S,8S,8aS,9R,10R)-6,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID9494313

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aS,4aR,6S,8S,8aS,9R,10R)-6,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylen-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl-benzoat [German] [ACD/IUPAC Name]
(3aS,4aR,6S,8S,8aS,9R,10R)-6,8,9-Triacetoxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate [ACD/IUPAC Name]
Benz[f]azulen-2(3H)-one, 6,8,9-tris(acetyloxy)-10-(benzoyloxy)-3a,4,4a,5,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, (3aS,4aR,6S,8S,8aS,9R,10R)- [ACD/Index Name]
Benzoate de (3aS,4aR,6S,8S,8aS,9R,10R)-6,8,9-triacétoxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-5-méthylène-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-10-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: 669.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 153.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1243.11
ACD/KOC (pH 5.5): 5710.16
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1243.11
ACD/KOC (pH 7.4): 5710.16
Polar Surface Area: 143 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 470.5±5.0 cm3

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