ChemSpider 2D Image | (3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-6-oxo-8b-phenoxy-3a,3b,3c,4a,5,5a,6,8a,8b,9,10,10a-dodecahydrooxireno[6,7]azuleno[5,4-e][1,3 ]benzodioxol-10-yl benzoate | C34H36O10

(3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-6-oxo-8b-phenoxy-3a,3b,3c,4a,5,5a,6,8a,8b,9,10,10a-dodecahydrooxireno[6,7]azuleno[5,4-e][1,3 ]benzodioxol-10-yl benzoate

  • Molecular FormulaC34H36O10
  • Average mass604.644 Da
  • Monoisotopic mass604.230835 Da
  • ChemSpider ID24679237

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-6-oxo-8b-phenoxy-3a,3b,3c,4a,5,5a,6,8a,8b,9,10,10a-dodecahydrooxireno[6,7]azuleno[5,4-e][1,3 ]benzodioxol-10-yl benzoate [ACD/IUPAC Name]
(3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-6-oxo-8b-phenoxy-3a,3b,3c,4a,5,5a,6,8a,8b,9,10,10a-dodecahydrooxireno[6,7]azuleno[5,4-e][1,3 ]benzodioxol-10-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-dihydroxy-4a-(hydroxyméthyl)-10a-isopropényl-7,9-diméthyl-6-oxo-8b-phénoxy-3a,3b,3c,4a,5,5a,6,8a,8b,9,10,10a-dodécahydrooxiréno[6,7]azulén o[5,4-e][1,3]benzodioxol-10-yle [French] [ACD/IUPAC Name]
Oxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6(3aH)-one, 10-(benzoyloxy)-3b,3c,4a,5,5a,8a,8b,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-8b-phenoxy-, (3aR,3bS ,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 764.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 244.3±26.4 °C
Index of Refraction: 1.659
Molar Refractivity: 155.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1477.89
ACD/KOC (pH 5.5): 6462.91
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1476.98
ACD/KOC (pH 7.4): 6458.93
Polar Surface Area: 144 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 422.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement