ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,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 (4-hydroxy-3-meth oxyphenyl)acetate | C38H42O11

(1aR,1bS,4aR,7aS,7bS,8R,9R,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 (4-hydroxy-3-meth oxyphenyl)acetate

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID8875025

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9R,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 (4-hydroxy-3-meth oxyphenyl)acetate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,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-(4-hydroxy-3-meth oxyphenyl)acetat [German] [ACD/IUPAC Name]
(4-Hydroxy-3-méthoxyphényl)acétate de (1aR,1bS,4aR,7aS,7bS,8R,9R,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]ben zo[1,2-e]azulén-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, (1aR,1bS,4aR,7aS,7bS,8R,9R,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-cyclop ropa[3,4]benz[1,2-e]azulen-3-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 803.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 247.3±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 175.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1223.91
ACD/KOC (pH 5.5): 5646.83
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1218.95
ACD/KOC (pH 7.4): 5623.94
Polar Surface Area: 166 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 488.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement