ChemSpider 2D Image | (4S,6S)-6,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxete-4,5,10,10b(2aH)-tetrayl tetraacetate | C28H40O12

(4S,6S)-6,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxete-4,5,10,10b(2aH)-tetrayl tetraacetate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID4479319
  • defined stereocentres - 2 of 10 defined stereocentres


More details:






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

(4S,6S)-6,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxet-4,5,10,10b(2aH)-tetrayl-tetraacetat [German] [ACD/IUPAC Name]
(4S,6S)-6,8-Dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-dimethyl-3,4,4a,5,6,8,9,9a,10,10a-decahydro-1H-azuleno[5',6':3,4]benzo[1,2-b]oxete-4,5,10,10b(2aH)-tetrayl tetraacetate [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-, 4,5,10,10b-tetraacetate, (4S,6S)- [ACD/Index Name]
Tetraacétate de (4S,6S)-6,8-dihydroxy-9a-(2-hydroxy-2-propanyl)-4a,7-diméthyl-3,4,4a,5,6,8,9,9a,10,10a-décahydro-1H-azuléno[5',6':3,4]benzo[1,2-b]oxète-4,5,10,10b(2aH)-tétrayle [French] [ACD/IUPAC Name]
Taxacustin XII

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 204.6±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 117.20
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 117.20
Polar Surface Area: 175 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 419.7±5.0 cm3

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