ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen -4-one | C26H28O17

2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen -4-one

  • Molecular FormulaC26H28O17
  • Average mass612.490 Da
  • Monoisotopic mass612.132629 Da
  • ChemSpider ID4478802

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen -4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen -4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-5-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5,6-tétrahydroxytétrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-4H-chromén -4-one [French] [ACD/IUPAC Name]
Quercetin-3-L-arabino-7-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: 1030.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.8±3.0 kJ/mol
Flash Point: 342.3±27.8 °C
Index of Refraction: 1.802
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): -2.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 286 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 145.3±5.0 dyne/cm
Molar Volume: 315.3±5.0 cm3

Click to predict properties on the Chemicalize site


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