ChemSpider 2D Image | 6-O-Caffeoylarbutin | C21H22O10

6-O-Caffeoylarbutin

  • Molecular FormulaC21H22O10
  • Average mass434.393 Da
  • Monoisotopic mass434.121307 Da
  • ChemSpider ID28424547

  • 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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
136172-60-6 [RN]
4-Hydroxyphenyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
4-Hydroxyphenyl-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-β-D-glucopyranoside de 4-hydroxyphényle [French] [ACD/IUPAC Name]
6-O-Caffeoylarbutin
β-D-Glucopyranoside, 4-hydroxyphenyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
[136172-60-6] [RN]
MFCD14155931
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 769.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.6±3.0 kJ/mol
    Flash Point: 271.6±26.4 °C
    Index of Refraction: 1.699
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 54.95
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.85
    ACD/KOC (pH 7.4): 53.82
    Polar Surface Area: 166 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 77.0±3.0 dyne/cm
    Molar Volume: 279.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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