ChemSpider 2D Image | hydrangenol 8-O-beta-D-glucopyranoside | C21H22O9

hydrangenol 8-O-β-D-glucopyranoside

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID28425482

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1H-2-Benzopyran-1-one, 8-(β-D-glucopyranosyloxy)-3,4-dihydro-3-(4-hydroxyphenyl)- [ACD/Index Name]
3-(4-Hydroxyphenyl)-1-oxo-3,4-dihydro-1H-isochromen-8-yl β-D-glucopyranoside [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-1-oxo-3,4-dihydro-1H-isochromen-8-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
67600-94-6 [RN]
8-(β-D-Glucopyranosyloxy)-3,4-dihydro-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one
hydrangenol 8-O-β-D-glucopyranoside
β-D-Glucopyranoside de 3-(4-hydroxyphényl)-1-oxo-3,4-dihydro-1H-isochromén-8-yle [French] [ACD/IUPAC Name]
[67600-94-6] [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL394399/
hydrangenol 8-O-??-D-glucopyranoside
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of dihydroisocoumarins that is hydrangenol attached to a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isola ted from the roots of <ital>Scorzonera judaica</ital>. ChEBI CHEBI:68133
      A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isola; ted from the roots of Scorzone ra judaica. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68133
      A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. ChEBI CHEBI:68133

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

Density: 1.5±0.1 g/cm3
Boiling Point: 763.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 272.0±26.4 °C
Index of Refraction: 1.670
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 48.68
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.37
Polar Surface Area: 146 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 273.5±3.0 cm3

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