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

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

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID23340050

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2aS,3S,5S,5aS,6S,7R,9S,10aS,10bS,10cR)-2a,5,9-Triacetoxy-3,7-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-2a,3,4,5,5a,6,7,9,10,10a,10b,10c-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-6-yl benzoate [ACD/IUPAC Name]
(2aS,3S,5S,5aS,6S,7R,9S,10aS,10bS,10cR)-2a,5,9-Triacetoxy-3,7-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-dimethyl-2a,3,4,5,5a,6,7,9,10,10a,10b,10c-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-6-yl- benzoat [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-, 2a,5,9-triacetate 6-benzoate, (2aS,3S,5S,5aS,6S,7R,9S,10aS ,10bS,10cR)- [ACD/Index Name]
Benzoate de (2aS,3S,5S,5aS,6S,7R,9S,10aS,10bS,10cR)-2a,5,9-triacétoxy-3,7-dihydroxy-10a-(2-hydroxy-2-propanyl)-5a,8-diméthyl-2a,3,4,5,5a,6,7,9,10,10a,10b,10c-dodécahydro-2H-1-oxabenzo[cd]cyclopenta[h] azulén-6-yle [French] [ACD/IUPAC Name]
(2aS,3S,5S,5aS,6S,7R,9S,10aS,10bS,10cR)-2a,5,9-tris(acetyloxy)-3,7-dihydroxy-10a-(2-hydroxypropan-2-yl)-5a,8-dimethyl-2a,3,4,5,5a,6,7,9,10,10a,10b,10c-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-6-yl benzoate
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-, 2a,5,9-triacetate 6-benzoate, (2aS,3S,5S,5aS,6S,7R,9S,10aS,10bS,10cR)-
Taxuyunnanine E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 709.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 219.4±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: 2.35
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 95.00
ACD/KOC (pH 5.5): 906.26
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 95.00
ACD/KOC (pH 7.4): 906.25
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

Click to predict properties on the Chemicalize site


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