ChemSpider 2D Image | Dihydroxy Analogue of Mycophenolic Acid | C16H18O6

Dihydroxy Analogue of Mycophenolic Acid

  • Molecular FormulaC16H18O6
  • Average mass306.310 Da
  • Monoisotopic mass306.110352 Da
  • ChemSpider ID22546874

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid [ACD/IUPAC Name]
(4E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexensäure [German] [ACD/IUPAC Name]
(4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
31858-65-8 [RN]
4-Hexenoic acid, 6-(1,3-dihydro-4,6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)- [ACD/Index Name]
Acide (4E)-6-(4,6-dihydroxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-méthyl-4-hexénoïque [French] [ACD/IUPAC Name]
Dihydroxy Analogue of Mycophenolic Acid
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid
(E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 635.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 238.5±25.0 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 14.30
    ACD/KOC (pH 5.5): 131.29
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.85
    Polar Surface Area: 104 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 222.6±3.0 cm3

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