ChemSpider 2D Image | 2-[3,4-Dihydroxy(~2~H_3_)phenyl]-5-hydroxy-4-oxo(3-~2~H)-4H-chromen-7-yl beta-D-glucopyranosiduronic acid | C21H14D4O12

2-[3,4-Dihydroxy(2H3)phenyl]-5-hydroxy-4-oxo(3-2H)-4H-chromen-7-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H14D4O12
  • Average mass466.385 Da
  • Monoisotopic mass466.104919 Da
  • ChemSpider ID107448430

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

2-[3,4-Dihydroxy(2H3)phenyl]-5-hydroxy-4-oxo(3-2H)-4H-chromen-7-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-[3,4-Dihydroxy(2H3)phenyl]-5-hydroxy-4-oxo(3-2H)-4H-chromen-7-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one-3-d, 2-(4,5-dihydroxyphenyl-2,3,6-d3)-7-(β-D-glucopyranuronosyloxy)-5-hydroxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 2-[3,4-dihydroxy(2H3)phényl]-5-hydroxy-4-oxo(3-2H)-4H-chromén-7-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: 892.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 315.2±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 114.0±3.0 dyne/cm
Molar Volume: 255.3±3.0 cm3

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