ChemSpider 2D Image | (1xi)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol | C21H22O12

(1ξ)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol

  • Molecular FormulaC21H22O12
  • Average mass466.392 Da
  • Monoisotopic mass466.111115 Da
  • ChemSpider ID22913268

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1ξ)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphényl)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-6-yl]-, (1ξ)- [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: 914.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 320.9±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.43
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 218 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 115.0±3.0 dyne/cm
Molar Volume: 260.5±3.0 cm3

Click to predict properties on the Chemicalize site


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