ChemSpider 2D Image | Isoliquiritin Apioside | C26H30O13

Isoliquiritin Apioside

  • Molecular FormulaC26H30O13
  • Average mass550.509 Da
  • Monoisotopic mass550.168640 Da
  • ChemSpider ID4946515

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

120926-46-7 [RN]
2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de 4-[(1E)-3-(2,4-dihydroxyphényl)-3-oxo-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-[[2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]phenyl]-, (2E)- [ACD/Index Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Isoliquiritin Apioside
(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-1-(2,4-DIHYDROXYPHENYL)PROP-2-EN-1-ONE
(E)-3-(4-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
[120926-46-7] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 901.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 137.2±3.0 kJ/mol
    Flash Point: 301.9±27.8 °C
    Index of Refraction: 1.709
    Molar Refractivity: 131.3±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.43
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.56
    Polar Surface Area: 216 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 101.0±5.0 dyne/cm
    Molar Volume: 336.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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