ChemSpider 2D Image | (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-4,8-Diacetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-3,3a,4,4a,6,7,8,8a,9,10-decahydro-2H-spiro[benzo[f]azulene-5,2'-oxiran]-9-yl benzoate | C31H40O11

(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-4,8-Diacetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-3,3a,4,4a,6,7,8,8a,9,10-decahydro-2H-spiro[benzo[f]azulene-5,2'-oxiran]-9-yl benzoate

  • Molecular FormulaC31H40O11
  • Average mass588.643 Da
  • Monoisotopic mass588.257080 Da
  • ChemSpider ID10220333

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-4,8-Diacetoxy-2,6,10-trihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-3,3a,4,4a,6,7,8,8a,9,10-decahydro-2H-spiro[benzo[f]azulene-5,2'-oxiran]-9-yl benzoate [ACD/IUPAC Name]
Spiro[benz[f]azulene-5(2H),2'-oxirane]-2,4,6,8,9,10-hexol, 3,3a,4,4a,6,7,8,8a,9,10-decahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-, 4,8-diacetate 9-benzoate, (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)- [ACD/Index Name]
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-9-(benzoyloxy)-2,6,10-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-3,3a,4,4a,6,7,8,8a,9,10-decahydro-2H-spiro[benzo[f]azulene-5,2'-oxirane]-4,8-diyl diacetate
227011-48-5 [RN]
9-Deacetyl-9-benzoyl-10-debenzoyl-4?,20-epoxytaxchinin A
9-Deacetyl-9-benzoyl-10-debenzoyl-4??,20-epoxytaxchinin A
9-Deacetyl-9-benzoyl-10-debenzoyl-4BATE,20-epoxytaxchinin A
9-Deacetyl-9-benzoyl-10-debenzoyl-4β,20-epoxytaxchinin A
MFCD29075780

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

Density: 1.4±0.0 g/cm3
Boiling Point: 724.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 111.0±0.0 kJ/mol
Flash Point: 230.1±0.0 °C
Index of Refraction: 1.610
Molar Refractivity: 147.1±0.0 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.01
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.01
Polar Surface Area: 172 Å2
Polarizability: 58.3±0.0 10-24cm3
Surface Tension: 64.8±0.0 dyne/cm
Molar Volume: 424.2±0.0 cm3

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