ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8S,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-tetradecanoyl-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate | C36H56O8

(1aR,1bS,4aR,7aS,7bS,8S,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-tetradecanoyl-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate

  • Molecular FormulaC36H56O8
  • Average mass616.825 Da
  • Monoisotopic mass616.397522 Da
  • ChemSpider ID8547084

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8S,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-tetradecanoyl-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8S,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-tetradecanoyl-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-acetat [German] [ACD/IUPAC Name]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9a-(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(1-oxotetradecyl)-, (1aR,1bS,4aR,7aS,7bS,8S,9R, 9aS)- [ACD/Index Name]
Acétate de (1aR,1bS,4aR,7aS,7bS,8S,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-9-tetradecanoyl-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9a-yl e [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: 726.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 218.4±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 168.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 229612.88
ACD/KOC (pH 5.5): 239318.28
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 229560.95
ACD/KOC (pH 7.4): 239264.16
Polar Surface Area: 141 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 516.7±5.0 cm3

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