ChemSpider 2D Image | (2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)-4,8,9-Triacetoxy-2,6-dihydroxy-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-10-yl benzoate | C33H42O11

(2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)-4,8,9-Triacetoxy-2,6-dihydroxy-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-10-yl benzoate

  • Molecular FormulaC33H42O11
  • Average mass614.680 Da
  • Monoisotopic mass614.272705 Da
  • ChemSpider ID58843263

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)-4,8,9-Triacetoxy-2,6-dihydroxy-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-10-yl-benzoat [German] [ACD/IUPAC Name]
(2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)-4,8,9-Triacetoxy-2,6-dihydroxy-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-10-yl benzoate [ACD/IUPAC Name]
Benz[f]azulene-2,4,6,8,9,10-hexol, 2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, 4,8,9-triacetate 10-benzoate, (2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)- [ACD/Index Name]
Benzoate de (2R,3aS,4R,4aS,6R,8S,8aS,9S,10R)-4,8,9-triacétoxy-2,6-dihydroxy-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-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: 695.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 214.1±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 280.05
ACD/KOC (pH 5.5): 1964.86
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 280.05
ACD/KOC (pH 7.4): 1964.86
Polar Surface Area: 166 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 469.4±5.0 cm3

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