ChemSpider 2D Image | [(3aR,6aS,7R,10R,10aR,10bS)-3a,10a-Dihydroxy-7-isopropenyl-2,10-dimethyl-3-oxo-8-(2-phenylacetoxy)-3,3a,4,6a,7,10,10a,10b-octahydrobenzo[e]azulen-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate | C37H40O9

[(3aR,6aS,7R,10R,10aR,10bS)-3a,10a-Dihydroxy-7-isopropenyl-2,10-dimethyl-3-oxo-8-(2-phenylacetoxy)-3,3a,4,6a,7,10,10a,10b-octahydrobenzo[e]azulen-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate

  • Molecular FormulaC37H40O9
  • Average mass628.708 Da
  • Monoisotopic mass628.267212 Da
  • ChemSpider ID8207494

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4-Hydroxy-3-méthoxyphényl)acétate de [(3aR,6aS,7R,10R,10aR,10bS)-3a,10a-dihydroxy-7-isopropényl-2,10-diméthyl-3-oxo-8-(2-phénylacétoxy)-3,3a,4,6a,7,10,10a,10b-octahydrobenzo[e]azulén-5-yl]méthyle [French] [ACD/IUPAC Name]
[(3aR,6aS,7R,10R,10aR,10bS)-3a,10a-Dihydroxy-7-isopropenyl-2,10-dimethyl-3-oxo-8-(2-phenylacetoxy)-3,3a,4,6a,7,10,10a,10b-octahydrobenzo[e]azulen-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate [ACD/IUPAC Name]
[(3aR,6aS,7R,10R,10aR,10bS)-3a,10a-Dihydroxy-7-isopropenyl-2,10-dimethyl-3-oxo-8-(2-phenylacetoxy)-3,3a,4,6a,7,10,10a,10b-octahydrobenzo[e]azulen-5-yl]methyl-(4-hydroxy-3-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(3aR,6aS,7R,10R,10aR,10bS)-3,3a,4,6a,7,10,10a,10b-octahydro-3a,10a-dihydroxy-2,10-dimethyl-7-(1-methylethenyl)-3-oxo-8-[(2-phenylacetyl)oxy]benz[e]azulen-5-y l]methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 803.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 250.3±27.8 °C
Index of Refraction: 1.632
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6327.53
ACD/KOC (pH 5.5): 18302.44
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6304.27
ACD/KOC (pH 7.4): 18235.16
Polar Surface Area: 140 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 476.0±5.0 cm3

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