ChemSpider 2D Image | (5R,6S,6aR,7S,8S,9aR,10aS,10bS)-5,6-Diacetoxy-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl benzoate | C30H36O9

(5R,6S,6aR,7S,8S,9aR,10aS,10bS)-5,6-Diacetoxy-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl benzoate

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID8205772

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(5R,6S,6aR,7S,8S,9aR,10aS,10bS)-5,6-Diacetoxy-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl benzoate [ACD/IUPAC Name]
(5R,6S,6aR,7S,8S,9aR,10aS,10bS)-5,6-Diacetoxy-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl-benzoat [German] [ACD/IUPAC Name]
10H-Azuleno[5,6,7-cd]isobenzofuran-10-one, 5,6-bis(acetyloxy)-7-(benzoyloxy)-2,2a,5,5a,6,6a,7,8,9,9a,10a,10b-dodecahydro-9a-hydroxy-2,2,8,10a-tetramethyl-, (5R,6S,6aR,7S,8S,9aR,10aS,10bS)- [ACD/Index Name]
Benzoate de (5R,6S,6aR,7S,8S,9aR,10aS,10bS)-5,6-diacétoxy-9a-hydroxy-2,2,8,10a-tétraméthyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodécahydro-2H-1-oxabenzo[cd]cyclopenta[g]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: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 196.6±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.31
ACD/KOC (pH 5.5): 3170.01
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.58
ACD/KOC (pH 7.4): 3165.78
Polar Surface Area: 125 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 413.8±5.0 cm3

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