ChemSpider 2D Image | (1Z,3S,3aR,5S,6R,7S,7aR)-1-Ethylidene-3,6-bis{[(2S)-2-methylbutanoyl]oxy}-4-methylene-7-[(2S)-2-methyl-2-oxiranyl]-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate | C31H44O8

(1Z,3S,3aR,5S,6R,7S,7aR)-1-Ethylidene-3,6-bis{[(2S)-2-methylbutanoyl]oxy}-4-methylene-7-[(2S)-2-methyl-2-oxiranyl]-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID34245842

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1Z,3S,3aR,5S,6R,7S,7aR)-1-Ethyliden-3,6-bis{[(2S)-2-methylbutanoyl]oxy}-4-methylen-7-[(2S)-2-methyl-2-oxiranyl]-2-oxooctahydro-1H-inden-5-yl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(1Z,3S,3aR,5S,6R,7S,7aR)-1-Ethylidene-3,6-bis{[(2S)-2-methylbutanoyl]oxy}-4-methylene-7-[(2S)-2-methyl-2-oxiranyl]-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1Z,3S,3aR,5S,6R,7S,7aR)-1-éthylidène-3,6-bis{[(2S)-2-méthylbutanoyl]oxy}-4-méthylène-7-[(2S)-2-méthyl-2-oxiranyl]-2-oxooctahydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-, (1Z,3S,3aR,5S,6R,7S,7aR)-1-ethylideneoctahydro-4-methylene-7-[(2S)-2-methyloxiranyl]-3,6-bis[(2S)-2-methyl-1-oxobutoxy]-2-oxo-1H-inden-5-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 251.3±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7717.87
ACD/KOC (pH 5.5): 21098.97
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7717.87
ACD/KOC (pH 7.4): 21098.97
Polar Surface Area: 109 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 477.0±5.0 cm3

Click to predict properties on the Chemicalize site


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