ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-5-yl beta-D-threo-hexopyranoside | C22H22O13

2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-5-yl β-D-threo-hexopyranoside

  • Molecular FormulaC22H22O13
  • Average mass494.402 Da
  • Monoisotopic mass494.106049 Da
  • ChemSpider ID24845509

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-5-yl β-D-threo-hexopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-5-yl-β-D-threo-hexopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-(β-D-threo-hexopyranosyloxy)-3,7-dihydroxy-6-methoxy- [ACD/Index Name]
β-D-thréo-Hexopyranoside de 2-(3,4-dihydroxyphényl)-3,7-dihydroxy-6-méthoxy-4-oxo-4H-chromén-5-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: 889.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 309.1±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: -0.78
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.17
ACD/LogD (pH 7.4): -2.25
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

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