ChemSpider 2D Image | 3,5,6-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside | C22H22O13

3,5,6-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside

  • Molecular FormulaC22H22O13
  • Average mass494.402 Da
  • Monoisotopic mass494.106049 Da
  • ChemSpider ID22913363

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

29741-08-0 [RN]
3,5,6-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
3,5,6-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
7-(β-D-Glucopyranosyloxy)-3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
β-D-Glucopyranoside de 3,5,6-trihydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 867.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 301.7±27.8 °C
Index of Refraction: 1.746
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.69
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 106.3±3.0 dyne/cm
Molar Volume: 280.6±3.0 cm3

Click to predict properties on the Chemicalize site


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