ChemSpider 2D Image | 3,5,6-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside | C23H22O13

3,5,6-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-β-D-glucopyranoside

  • Molecular FormulaC23H22O13
  • Average mass506.413 Da
  • Monoisotopic mass506.106049 Da
  • ChemSpider ID9493081

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,5,6-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
3,5,6-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-6-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-3,5,6-trihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
6-O-Acétyl-β-D-glucopyranoside de 3,5,6-trihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497893/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 835.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 288.6±27.8 °C
Index of Refraction: 1.719
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 37.88
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 213 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 98.4±3.0 dyne/cm
Molar Volume: 295.6±3.0 cm3

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