ChemSpider 2D Image | Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate | C31H52O4

Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID28425559

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, methyl ester, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-Hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoate [ACD/IUPAC Name]
Methyl-3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propanoat [German] [ACD/IUPAC Name]
[56421-12-6] [RN]
56421-12-6 [RN]
Methyl eichlerianate
MFCD20274866

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 538.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 159.6±22.2 °C
    Index of Refraction: 1.502
    Molar Refractivity: 141.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.45
    ACD/LogD (pH 5.5): 8.00
    ACD/BCF (pH 5.5): 709177.19
    ACD/KOC (pH 5.5): 536463.13
    ACD/LogD (pH 7.4): 8.00
    ACD/BCF (pH 7.4): 709177.19
    ACD/KOC (pH 7.4): 536463.13
    Polar Surface Area: 56 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 479.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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