ChemSpider 2D Image | (2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid | C31H48O4

(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID28285169

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid [ACD/IUPAC Name]
(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-2-heptensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R,4Z)-5-carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, α-methyl ester, (3R,3aR,6S,7S,9aS,9bS)- [ACD/Index Name]
Acide (2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-7-isopropényl-6-(3-méthoxy-3-oxopropyl)-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9,9a,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-2-hepténoïque [French] [ACD/IUPAC Name]
(R,Z)-6-((3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methylhept-2-enoic acid
(Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
1041070-16-9 [RN]
kadsuric acid 3-methyl ester
Kadsuric acid 3-methylester

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 572.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 173.9±16.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 141.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 10.03
    ACD/LogD (pH 5.5): 7.64
    ACD/BCF (pH 5.5): 266549.81
    ACD/KOC (pH 5.5): 177996.91
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 4602.98
    ACD/KOC (pH 7.4): 3073.78
    Polar Surface Area: 64 Å2
    Polarizability: 56.2±0.5 10-24cm3
    Surface Tension: 40.7±5.0 dyne/cm
    Molar Volume: 461.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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