ChemSpider 2D Image | (5R,6R,8S,9aS,10S,10aR,10bS)-4,10b-Diacetoxy-6,8-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]oxete-5,10-diyl dibenzoa
te | C38H44O12

(5R,6R,8S,9aS,10S,10aR,10bS)-4,10b-Diacetoxy-6,8-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]oxete-5,10-diyl dibenzoa te

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID8525155
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

(5R,6R,8S,9aS,10S,10aR,10bS)-4,10b-Diacetoxy-6,8-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-5,10-diyl-dibenzoat [German] [ACD/IUPAC Name]
(5R,6R,8S,9aS,10S,10aR,10bS)-4,10b-Diacetoxy-6,8-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]oxete-5,10-diyl dibenzoa te [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-, 4,10b-diacetate 5,10-dibenzoate, (5R,6R,8S,9aS,10S,10aR ,10bS)- [ACD/Index Name]
Dibenzoate de (5R,6R,8S,9aS,10S,10aR,10bS)-4,10b-diacétoxy-6,8-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]oxète-5,10 -diyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 778.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 236.8±26.4 °C
Index of Refraction: 1.620
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 635.34
ACD/KOC (pH 5.5): 3531.76
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.33
ACD/KOC (pH 7.4): 3531.75
Polar Surface Area: 175 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 503.6±5.0 cm3

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