ChemSpider 2D Image | (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 3,4,5-trihydroxybenzoate | C22H16O11

(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC22H16O11
  • Average mass456.356 Da
  • Monoisotopic mass456.069275 Da
  • ChemSpider ID29417344
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2R,3R)-2-(3,4-dihydroxyphényl)-3,5-dihydroxy-4-oxo-3,4-dihydro-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5-dihydroxy-4-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 925.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 326.5±27.8 °C
Index of Refraction: 1.785
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 19.82
ACD/KOC (pH 5.5): 286.59
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 19.57
Polar Surface Area: 194 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 107.4±3.0 dyne/cm
Molar Volume: 259.0±3.0 cm3

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