ChemSpider 2D Image | (2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 2,3,4-trihydroxybenzoate | C22H18O11

(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 2,3,4-trihydroxybenzoate

  • Molecular FormulaC22H18O11
  • Average mass458.372 Da
  • Monoisotopic mass458.084900 Da
  • ChemSpider ID62571428
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

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

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

Density: 1.9±0.1 g/cm3
Boiling Point: 848.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.5±3.0 kJ/mol
Flash Point: 299.1±27.8 °C
Index of Refraction: 1.857
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.59
ACD/KOC (pH 5.5): 428.15
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 159.84
Polar Surface Area: 197 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 149.7±5.0 dyne/cm
Molar Volume: 241.2±5.0 cm3

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