ChemSpider 2D Image | Chebulic acid | C14H12O11

Chebulic acid

  • Molecular FormulaC14H12O11
  • Average mass356.238 Da
  • Monoisotopic mass356.037964 Da
  • ChemSpider ID27470963

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid
(2S)-2-[(3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-isochromen-4-yl]bernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-[(3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-isochromen-4-yl]succinic acid [ACD/IUPAC Name]
23725-05-5 [RN]
Acide (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-isochromén-4-yl]succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-, (2S)- [ACD/Index Name]
Chebulic acid [Wiki]
(2S)-[(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-butanedioic acid
(2S)-2-[(3S)-3,4-Dihydro-3α-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4β-yl]butanedioic acid
(2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 755.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.6±3.0 kJ/mol
    Flash Point: 284.2±26.4 °C
    Index of Refraction: 1.705
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): -5.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 199 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 118.7±3.0 dyne/cm
    Molar Volume: 189.2±3.0 cm3

    Click to predict properties on the Chemicalize site


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