ChemSpider 2D Image | (2aS,3S,5S,5aS,6R,7R,9S,10aS,10bS,10cR)-3,5,6-Triacetoxy-7,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-4,5,5a,6,7,9,10,10a,10b,10c-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2a(3H)-yl ben zoate | C33H42O12

(2aS,3S,5S,5aS,6R,7R,9S,10aS,10bS,10cR)-3,5,6-Triacetoxy-7,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-4,5,5a,6,7,9,10,10a,10b,10c-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2a(3H)-yl ben zoate

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID10182068

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2aS,3S,5S,5aS,6R,7R,9S,10aS,10bS,10cR)-3,5,6-Triacetoxy-7,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-4,5,5a,6,7,9,10,10a,10b,10c-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2a(3H)-yl ben zoate [ACD/IUPAC Name]
(2aS,3S,5S,5aS,6R,7R,9S,10aS,10bS,10cR)-3,5,6-Triacetoxy-7,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-4,5,5a,6,7,9,10,10a,10b,10c-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2a(3H)-yl-ben zoat [German] [ACD/IUPAC Name]
2H-Azuleno[4,5,6-cd]isobenzofuran-2a,3,5,6,7,9(3H)-hexol, 4,5,5a,6,7,9,10,10a,10b,10c-decahydro-10a-(1-hydroxy-1-methylethyl)-5a,8-dimethyl-, 3,5,6-triacetate 2a-benzoate, (2aS,3S,5S,5aS,6R,7R,9S,10aS ,10bS,10cR)- [ACD/Index Name]
Benzoate de (2aS,3S,5S,5aS,6R,7R,9S,10aS,10bS,10cR)-3,5,6-triacétoxy-7,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-diméthyl-4,5,5a,6,7,9,10,10a,10b,10c-décahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulén-2 a(3H)-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509227/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 220.5±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.59
ACD/KOC (pH 5.5): 1337.25
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.59
ACD/KOC (pH 7.4): 1337.24
Polar Surface Area: 175 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 461.7±5.0 cm3

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