ChemSpider 2D Image | 5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl ethyl beta-D-glucopyranosiduronate | C23H22O11

5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl ethyl β-D-glucopyranosiduronate

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID58802183

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-[(6-ethyl-β-D-glucopyranuronosyl)oxy]-5,6-dihydroxy-2-phenyl- [ACD/Index Name]
5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl ethyl β-D-glucopyranosiduronate [ACD/IUPAC Name]
5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl-ethyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
675624-38-1 [RN]
Baicalein 7-O-β-D-ethylglucuronide
ethyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 755.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.5±3.0 kJ/mol
    Flash Point: 262.5±26.4 °C
    Index of Refraction: 1.681
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 2.98
    ACD/KOC (pH 5.5): 69.00
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.96
    Polar Surface Area: 172 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 83.3±3.0 dyne/cm
    Molar Volume: 298.8±3.0 cm3

    Click to predict properties on the Chemicalize site


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