ChemSpider 2D Image | (1xi)-1,5-Anhydro-1-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol | C21H22O11

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

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID22913269

  • 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)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-1-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-1-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphényl)-4-oxo-3,4-dihydro-2H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-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: 1.7±0.1 g/cm3
Boiling Point: 875.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.3±3.0 kJ/mol
Flash Point: 308.7±27.8 °C
Index of Refraction: 1.740
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 57.96
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.15
Polar Surface Area: 197 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 104.5±3.0 dyne/cm
Molar Volume: 262.0±3.0 cm3

Click to predict properties on the Chemicalize site


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