ChemSpider 2D Image | (1R,4S,4aR,8R,8aR)-8-(Hydroxymethyl)-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8-dimethyl-3-methylenedecahydro-1-naphthalenyl benzoate | C27H38O4

(1R,4S,4aR,8R,8aR)-8-(Hydroxymethyl)-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8-dimethyl-3-methylenedecahydro-1-naphthalenyl benzoate

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID28425557

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4S,4aR,8R,8aR)-8-(Hydroxymethyl)-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8-dimethyl-3-methylendecahydro-1-naphthalinyl-benzoat [German] [ACD/IUPAC Name]
(1R,4S,4aR,8R,8aR)-8-(Hydroxymethyl)-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8-dimethyl-3-methylenedecahydro-1-naphthalenyl benzoate [ACD/IUPAC Name]
1-Naphthalenemethanol, 8-(benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1R,4aR,5S,8R,8aR)- [ACD/Index Name]
Benzoate de (1R,4S,4aR,8R,8aR)-8-(hydroxyméthyl)-4-[(3E)-5-hydroxy-3-méthyl-3-pentén-1-yl]-4a,8-diméthyl-3-méthylènedécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
[(1R,4S,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
[130838-00-5] [RN]
130838-00-5 [RN]
MFCD20274668
Scoparil
Scoparinol

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 544.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 173.8±18.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 124.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13360.33
    ACD/KOC (pH 5.5): 31249.87
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13360.33
    ACD/KOC (pH 7.4): 31249.87
    Polar Surface Area: 67 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 383.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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