ChemSpider 2D Image | (2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-4,10,10b-Triacetoxy-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-2a,3,4,4a,5,6,8,9,9a,10,10a,10b-dodecahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-6-yl benzoate | C33H42O12

(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-4,10,10b-Triacetoxy-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-2a,3,4,4a,5,6,8,9,9a,10,10a,10b-dodecahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-6-yl benzoate

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID8731379

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-4,10,10b-Triacetoxy-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-2a,3,4,4a,5,6,8,9,9a,10,10a,10b-dodecahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-6-yl benzoate [ACD/IUPAC Name]
(2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-4,10,10b-Triacetoxy-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-2a,3,4,4a,5,6,8,9,9a,10,10a,10b-dodecahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-6-yl -benzoat [German] [ACD/IUPAC Name]
1H-Azuleno[5',6':3,4]benz[1,2-b]oxete-4,5,6,8,10,10b(2aH)-hexol, 3,4,4a,5,6,8,9,9a,10,10a-decahydro-9a-(1-hydroxy-1-methylethyl)-4a,7-dimethyl-, 4,10,10b-triacetate 6-benzoate, (2aR,4S,4aR,5R,6R,8S,9a S,10S,10aR,10bS)- [ACD/Index Name]
Benzoate de (2aR,4S,4aR,5R,6R,8S,9aS,10S,10aR,10bS)-4,10,10b-triacétoxy-5,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-diméthyl-2a,3,4,4a,5,6,8,9,9a,10,10a,10b-dodécahydro-1H-azuléno[5',6':3,4]benzo[1,2 -b]oxét-6-yle [French] [ACD/IUPAC 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: 712.6±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: 220.6±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: 2.75
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.42
ACD/KOC (pH 5.5): 624.15
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.42
ACD/KOC (pH 7.4): 624.15
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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