ChemSpider 2D Image | 2-Hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl beta-D-threo-hexopyranosiduronic acid | C21H22O12

2-Hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC21H22O12
  • Average mass466.392 Da
  • Monoisotopic mass466.111115 Da
  • ChemSpider ID128424199

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

2-Hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
2-Hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-thréo-hexopyranosiduronique de 2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]phényle [French] [ACD/IUPAC Name]
β-D-threo-Hexopyranosiduronic acid, 4-[(2R,3S)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-2-hydroxyphenyl [ACD/Index 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: 878.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 308.5±27.8 °C
Index of Refraction: 1.746
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 110.8±3.0 dyne/cm
Molar Volume: 264.5±3.0 cm3

Click to predict properties on the Chemicalize site


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