ChemSpider 2D Image | 1-O-(3-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3-oxopropanoyl)-beta-D-allopyranose | C24H22O15

1-O-(3-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3-oxopropanoyl)-β-D-allopyranose

  • Molecular FormulaC24H22O15
  • Average mass550.422 Da
  • Monoisotopic mass550.095886 Da
  • ChemSpider ID4478813

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-(3-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3-oxopropanoyl)-β-D-allopyranose [ACD/IUPAC Name]
1-O-(3-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3-oxopropanoyl)-β-D-allopyranose [German] [ACD/IUPAC Name]
1-O-(3-{[2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yl]oxy}-3-oxopropanoyl)-β-D-allopyranose [French] [ACD/IUPAC Name]
β-D-Allopyranose, 1-O-[3-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy]-1,3-dioxopropyl]- [ACD/Index Name]
Quercetin-3-O-malonyl-β-D-glucoside

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

Density: 1.9±0.1 g/cm3
Boiling Point: 881.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 300.1±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.31
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 128.7±5.0 dyne/cm
Molar Volume: 294.9±5.0 cm3

Click to predict properties on the Chemicalize site


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