ChemSpider 2D Image | 5,8-Dihydroxy-2-[1-hydroxy-4-(~2~H_3_)methyl(3,5,5,5-~2~H_4_)-3-penten-1-yl]-1,4-naphthoquinone | C16H9D7O5

5,8-Dihydroxy-2-[1-hydroxy-4-(2H3)methyl(3,5,5,5-2H4)-3-penten-1-yl]-1,4-naphthoquinone

  • Molecular FormulaC16H9D7O5
  • Average mass295.338 Da
  • Monoisotopic mass295.143707 Da
  • ChemSpider ID58793431

  • Non-standard isotope - Non-standard isotope

More details:

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

1,4-Naphthalenedione, 5,8-dihydroxy-2-[1-hydroxy-4-(methyl-d3)-3-penten-1-yl-3,5,5,5-d4]- [ACD/Index Name]
5,8-Dihydroxy-2-[1-hydroxy-4-(2H3)methyl(3,5,5,5-2H4)-3-penten-1-yl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
5,8-Dihydroxy-2-[1-hydroxy-4-(2H3)methyl(3,5,5,5-2H4)-3-penten-1-yl]-1,4-naphthoquinone [ACD/IUPAC Name]
5,8-Dihydroxy-2-[1-hydroxy-4-(2H3)méthyl(3,5,5,5-2H4)-3-pentén-1-yl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
1309935-90-7 [RN]
52438-11-6 [RN]
MFCD00016668
Racemic Shikonin Labeled d7 (d7-Shikalkin)

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 567.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 311.0±26.6 °C
    Index of Refraction: 1.642
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 386.85
    ACD/KOC (pH 5.5): 2458.34
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 125.84
    ACD/KOC (pH 7.4): 799.68
    Polar Surface Area: 95 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 210.0±3.0 cm3

    Click to predict properties on the Chemicalize site


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