ChemSpider 2D Image | (2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-{[(2E,4E)-2,4-Decadienoyloxy]methyl}-3,3a,4,5,6,8,10a-heptahydroxy-8-isopropenyl-2,10-dimethyltetradecahydrobenzo[e]azulen-7-yl benzoate | C37H52O11

(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-{[(2E,4E)-2,4-Decadienoyloxy]methyl}-3,3a,4,5,6,8,10a-heptahydroxy-8-isopropenyl-2,10-dimethyltetradecahydrobenzo[e]azulen-7-yl benzoate

  • Molecular FormulaC37H52O11
  • Average mass672.802 Da
  • Monoisotopic mass672.350952 Da
  • ChemSpider ID30811996

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-{[(2E,4E)-2,4-Decadienoyloxy]methyl}-3,3a,4,5,6,8,10a-heptahydroxy-8-isopropenyl-2,10-dimethyltetradecahydrobenzo[e]azulen-7-yl benzoate [ACD/IUPAC Name]
(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-{[(2E,4E)-2,4-Decadienoyloxy]methyl}-3,3a,4,5,6,8,10a-heptahydroxy-8-isopropenyl-2,10-dimethyltetradecahydrobenzo[e]azulen-7-yl-benzoat [German] [ACD/IUPAC Name]
2,4-Decadienoic acid, [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-7-(benzoyloxy)tetradecahydro-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-(1-methylethenyl)benz[e]azulen-5-yl]methyl ester, (2E,4E) - [ACD/Index Name]
Benzoate de (2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-{[(2E,4E)-2,4-decadienoyloxy]méthyl}-3,3a,4,5,6,8,10a-heptahydroxy-8-isopropényl-2,10-diméthyltétradécahydrobenzo[e]azulén-7-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: 760.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 227.7±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3723.58
ACD/KOC (pH 5.5): 12522.39
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3723.31
ACD/KOC (pH 7.4): 12521.50
Polar Surface Area: 194 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 511.5±5.0 cm3

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