ChemSpider 2D Image | (1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl phenylacetate | C30H36O7

(1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl phenylacetate

  • Molecular FormulaC30H36O7
  • Average mass508.603 Da
  • Monoisotopic mass508.246094 Da
  • ChemSpider ID62492914

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl phenylacetate [ACD/IUPAC Name]
(1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, (1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester [ACD/Index Name]
Phénylacétate de (1aR,1bR,4aS,7aS,7bS,8S,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9a-yle [French] [ACD/IUPAC 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: 635.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 204.3±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1588.01
ACD/KOC (pH 5.5): 6804.06
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1587.81
ACD/KOC (pH 7.4): 6803.23
Polar Surface Area: 110 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

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