ChemSpider 2D Image | (2R,3S,4S,4aR,10bS)-7-{[4-(2,4-Dimethylphenyl)-1-piperazinyl]methyl}-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one | C27H34N2O9

(2R,3S,4S,4aR,10bS)-7-{[4-(2,4-Dimethylphenyl)-1-piperazinyl]methyl}-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

  • Molecular FormulaC27H34N2O9
  • Average mass530.567 Da
  • Monoisotopic mass530.226440 Da
  • ChemSpider ID29769132
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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(2R,3S,4S,4aR,10bS)-7-{[4-(2,4-Dimethylphenyl)-1-piperazinyl]methyl}-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-on [German] [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-7-{[4-(2,4-Dimethylphenyl)-1-piperazinyl]methyl}-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-7-{[4-(2,4-Diméthylphényl)-1-pipérazinyl]méthyl}-3,4,8,10-tétrahydroxy-2-(hydroxyméthyl)-9-méthoxy-3,4,4a,10b-tétrahydropyrano[3,2-c]isochromén-6(2H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-c][2]benzopyran-6(2H)-one, 7-[[4-(2,4-dimethylphenyl)-1-piperazinyl]methyl]-3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)- [ACD/Index Name]
(2R,3S,4S,4aR,10bS)-7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 799.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 121.9±3.0 kJ/mol
    Flash Point: 437.4±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 136.1±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 3
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.16
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 9.56
    ACD/KOC (pH 7.4): 149.16
    Polar Surface Area: 152 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 374.4±3.0 cm3

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