ChemSpider 2D Image | Methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]-3-furyl}ethyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate | C29H39NO3

Methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]-3-furyl}ethyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC29H39NO3
  • Average mass449.625 Da
  • Monoisotopic mass449.292999 Da
  • ChemSpider ID22870960

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,4aR,5S)-5-(2-{2-[(Benzylamino)méthyl]-3-furyl}éthyl)-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-[2-[2-[[(phenylmethyl)amino]methyl]-3-furanyl]ethyl]-, methyl ester, (1S,4aR,5S)- [ACD/Index Name]
Methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]-3-furyl}ethyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]-3-furyl}ethyl)-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
(1S,4aR,5S)-methyl 5-(2-(2-((benzylamino)methyl)furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylate
1212441-06-9 [RN]
methyl (1S,4aR,5S)-5-[2-[2-[(benzylamino)methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 524.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.1±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 132.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.77
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 380.78
    ACD/KOC (pH 5.5): 488.66
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 19353.07
    ACD/KOC (pH 7.4): 24836.05
    Polar Surface Area: 51 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 411.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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