ChemSpider 2D Image | (2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-threo-hexopyranosiduronic acid | C21H20O12

(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC21H20O12
  • Average mass464.376 Da
  • Monoisotopic mass464.095490 Da
  • ChemSpider ID24846447

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
(2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-threo-hexopyranuronosyloxy)-2,3-dihydro-5-hydroxy-, (2S)- [ACD/Index Name]
Acide β-D-thréo-hexopyranosiduronique de (2S)-2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-3,4-dihydro-2H-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: 894.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.2±3.0 kJ/mol
Flash Point: 315.0±27.8 °C
Index of Refraction: 1.734
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 106.6±3.0 dyne/cm
Molar Volume: 264.0±3.0 cm3

Click to predict properties on the Chemicalize site


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