ChemSpider 2D Image | Neoisoliquiritin | C21H22O9

Neoisoliquiritin

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID24534123

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Propen-1-one, 1-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
3-Hydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl β-D-glucopyranoside [ACD/IUPAC Name]
3-Hydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl β-D-glucopyranoside
59122-93-9 [RN]
Neoisoliquiritin
NEOISOLIQUIRITINE
β-D-Glucopyranoside de 3-hydroxy-4-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]
(E)-1-(2-hydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3TQG647UAN [DBID]
UNII:3TQG647UAN [DBID]
UNII-3TQG647UAN [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 745.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 264.1±26.4 °C
    Index of Refraction: 1.707
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 64.65
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.57
    Polar Surface Area: 157 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 77.0±3.0 dyne/cm
    Molar Volume: 273.8±3.0 cm3

    Click to predict properties on the Chemicalize site


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