ChemSpider 2D Image | taxumairol K | C31H40O11

taxumairol K

  • Molecular FormulaC31H40O11
  • Average mass588.643 Da
  • Monoisotopic mass588.257080 Da
  • ChemSpider ID8945003

  • defined stereocentres - 10 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,10aR,10bS)-10,10b-Diacetoxy-4,6,8-trihydroxy-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 benzoate [ACD/IUPAC Name]
(2aR,4S,4aS,5R,6R,8S,9aS,10S,10aR,10bS)-10,10b-Diacetoxy-4,6,8-trihydroxy-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 -benzoat [German] [ACD/IUPAC Name]
(2aR,4S,4aS,5R,6R,8S,9aS,10S,10aR,10bS)-10,10b-Diacetoxy-4,6,8-trihydroxy-9a-(2-hydroxypropan-2-yl)-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 benzoate
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-, 10,10b-diacetate 5-benzoate, (2aR,4S,4aS,5R,6R,8S,9aS,1 0S,10aR,10bS)- [ACD/Index 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-, 10,10b-diacetate 5-benzoate, (2aR,4S,4aS,5R,6R,8S,9aS,10S,10aR,10bS)-
Benzoate de (2aR,4S,4aS,5R,6R,8S,9aS,10S,10aR,10bS)-10,10b-diacétoxy-4,6,8-trihydroxy-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-5-yle [French] [ACD/IUPAC Name]
taxumairol K
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509773/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 720.6±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: 228.7±26.4 °C
Index of Refraction: 1.610
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.95
ACD/KOC (pH 5.5): 348.04
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.95
ACD/KOC (pH 7.4): 348.04
Polar Surface Area: 169 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 424.2±5.0 cm3

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