ChemSpider 2D Image | (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl- 2-butenoate | C33H40O7

(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl- 2-butenoate

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID30811945

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methyl- 2-butenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-(2E)-2-methyl- 2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-hydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-9a-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2 -e]azulén-9-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-9aH-cyclopropa[3 ,4]benz[1,2-e]azulen-9a-yl 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: 669.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 210.3±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12491.25
ACD/KOC (pH 5.5): 29780.98
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12491.22
ACD/KOC (pH 7.4): 29780.91
Polar Surface Area: 110 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 435.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement