ChemSpider 2D Image | (2aR,4S,4aS,5R,6R,8S,9aS,10S,10bS)-4,8,10,10b-Tetraacetoxy-6-hydroxy-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-5-yl benz oate | C35H44O13

(2aR,4S,4aS,5R,6R,8S,9aS,10S,10bS)-4,8,10,10b-Tetraacetoxy-6-hydroxy-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-5-yl benz oate

  • Molecular FormulaC35H44O13
  • Average mass672.716 Da
  • Monoisotopic mass672.278198 Da
  • ChemSpider ID4479357

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2aR,4S,4aS,5R,6R,8S,9aS,10S,10bS)-4,8,10,10b-Tetraacetoxy-6-hydroxy-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-5-yl benz oate [ACD/IUPAC Name]
(2aR,4S,4aS,5R,6R,8S,9aS,10S,10bS)-4,8,10,10b-Tetraacetoxy-6-hydroxy-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-5-yl-benz oat [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-, 4,8,10,10b-tetraacetate 5-benzoate, (2aR,4S,4aS,5R,6R,8 S,9aS,10S,10bS)- [ACD/Index Name]
Benzoate de (2aR,4S,4aS,5R,6R,8S,9aS,10S,10bS)-4,8,10,10b-tétraacétoxy-6-hydroxy-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]ox ét-5-yle [French] [ACD/IUPAC Name]
Taxchinin M

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 218.4±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 166.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.85
ACD/KOC (pH 5.5): 1598.19
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.85
ACD/KOC (pH 7.4): 1598.19
Polar Surface Area: 181 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 499.2±5.0 cm3

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