ChemSpider 2D Image | (2S,3aS,4aR,6S,8S,8aS,9R,10R)-8-Acetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate | C29H38O8

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

  • Molecular FormulaC29H38O8
  • Average mass514.607 Da
  • Monoisotopic mass514.256653 Da
  • ChemSpider ID4475426

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8-Acetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylen-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl-benzoat [German] [ACD/IUPAC Name]
(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8-Acetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate [ACD/IUPAC Name]
Benz[f]azulene-2,6,8,9,10-pentol, 2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, 8-acetate 9-benzoate, (2S,3aS,4aR,6S,8S,8aS,9R,10R)- [ACD/Index Name]
Benzoate de (2S,3aS,4aR,6S,8S,8aS,9R,10R)-8-acétoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-5-méthylène-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-9-yle [French] [ACD/IUPAC Name]
9-Deacetyl-9-benzoyl-10-debenzoyl brevifoliol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 211.6±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.08
ACD/KOC (pH 5.5): 1058.95
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.08
ACD/KOC (pH 7.4): 1058.95
Polar Surface Area: 134 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 396.4±5.0 cm3

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