ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(propionyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methy l-2-butenoate | C28H38O8

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

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID30811950

  • 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,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(propionyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E)-2-methy l-2-butenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(propionyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-(2E)-2-methy l-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-9a-(propionyloxy)-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]
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9a-(1-oxopropoxy)-1H-cyclopropa[3,4]benz[1,2 -e]azulen-9-yl ester, (2E)- [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: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 203.6±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.97
ACD/KOC (pH 5.5): 3474.42
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.87
ACD/KOC (pH 7.4): 3473.85
Polar Surface Area: 130 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 390.4±5.0 cm3

Click to predict properties on the Chemicalize site


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