ChemSpider 2D Image | 3-{3-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-oxopropyl}-4,8-dimethyl-7-[(4-methylbenzyl)oxy]-2H-chromen-2-one | C31H37NO5

3-{3-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-oxopropyl}-4,8-dimethyl-7-[(4-methylbenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC31H37NO5
  • Average mass503.629 Da
  • Monoisotopic mass503.267181 Da
  • ChemSpider ID17465599

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 4,8-dimethyl-7-[(4-methylphenyl)methoxy]-3-[3-[(4aS,8aS)-octahydro-4a-hydroxy-2(1H)-isoquinolinyl]-3-oxopropyl]- [ACD/Index Name]
3-{3-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isochinolinyl]-3-oxopropyl}-4,8-dimethyl-7-[(4-methylbenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-{3-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinoléinyl]-3-oxopropyl}-4,8-diméthyl-7-[(4-méthylbenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-{3-[(4aS,8aS)-4a-Hydroxyoctahydro-2(1H)-isoquinolinyl]-3-oxopropyl}-4,8-dimethyl-7-[(4-methylbenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
1212088-06-6 [RN]
3-[3-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4,8-dimethyl-7-[(4-methylphenyl)methoxy]chromen-2-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 706.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.5±3.0 kJ/mol
    Flash Point: 381.1±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 141.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 12979.50
    ACD/KOC (pH 5.5): 30609.62
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 12979.51
    ACD/KOC (pH 7.4): 30609.66
    Polar Surface Area: 76 Å2
    Polarizability: 56.2±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 415.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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