ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-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 | C30H42O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-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 FormulaC30H42O8
  • Average mass530.650 Da
  • Monoisotopic mass530.287964 Da
  • ChemSpider ID19461602

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 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-9a-[(2-methylbutanoyl)oxy]-5-oxo-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,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-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,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-9a-[(2-méthylbutanoyl)oxy]-5-oxo-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-9a-(2-methyl-1-oxobutoxy)-5-oxo-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: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 203.8±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2361.27
ACD/KOC (pH 5.5): 9038.45
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2360.89
ACD/KOC (pH 7.4): 9036.99
Polar Surface Area: 130 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 423.2±5.0 cm3

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