ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside | C28H24O16

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside

  • Molecular FormulaC28H24O16
  • Average mass616.481 Da
  • Monoisotopic mass616.106445 Da
  • ChemSpider ID8006190

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]- [ACD/Index Name]
6-O-(3,4,5-Trihydroxybenzoyl)-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
[(2R,3S,4S,5R,6S)-6-[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-CHROMEN-3-YL]OXY-3,4,5-TRIHYDROXY-OXAN-2-YL]METHYL 3,4,5-TRIHYDROXYBENZOATE
56316-75-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499432/
Quercetin 3-(6''-galloylglucoside)
Quercetin 3-O-(6''-galloyl)-β-D-glucopyranoside
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 1088.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.3±3.0 kJ/mol
Flash Point: 359.7±27.8 °C
Index of Refraction: 1.838
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 160.31
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.84
Polar Surface Area: 273 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 150.2±5.0 dyne/cm
Molar Volume: 317.2±5.0 cm3

Click to predict properties on the Chemicalize site


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