ChemSpider 2D Image | [(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydrox y-3-methoxyphenyl)acetate | C39H44O11

[(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydrox y-3-methoxyphenyl)acetate

  • Molecular FormulaC39H44O11
  • Average mass688.760 Da
  • Monoisotopic mass688.288391 Da
  • ChemSpider ID32821921

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4-Hydroxy-3-méthoxyphényl)acétate de [(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-acétoxy-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-9-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]be nzo[1,2-e]azulén-3-yl]méthyle [French] [ACD/IUPAC Name]
[(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydrox y-3-methoxyphenyl)acetate [ACD/IUPAC Name]
[(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl-(4-hydrox y-3-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(2-phenylacetyl)oxy]-1H-cyclo propa[3,4]benz[1,2-e]azulen-3-yl]methyl ester [ACD/Index Name]
((1aR,1bS,4aR,7aS,7bS,8R,9S,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl)methyl 2-(4-hydr
175796-50-6 [RN]
PPAHV

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 241.1±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 179.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2506.62
ACD/KOC (pH 5.5): 9433.16
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2497.30
ACD/KOC (pH 7.4): 9398.11
Polar Surface Area: 166 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 504.9±5.0 cm3

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