ChemSpider 2D Image | (2R,3S)-2-(4-{[(2R,3R)-3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy}-3,5-dihydroxyphenyl)-3,5,7-chromanetriol | C30H26O13

(2R,3S)-2-(4-{[(2R,3R)-3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy}-3,5-dihydroxyphenyl)-3,5,7-chromanetriol

  • Molecular FormulaC30H26O13
  • Average mass594.520 Da
  • Monoisotopic mass594.137329 Da
  • ChemSpider ID8636523

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S)-2-(4-{[(2R,3R)-3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy}-3,5-dihydroxyphenyl)-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,3S)-2-(4-{[(2R,3R)-3,5-Dihydroxy-2-(3,4,5-trihydroxyphényl)-3,4-dihydro-2H-chromén-7-yl]oxy}-3,5-dihydroxyphényl)-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,3S)-2-(4-{[(2R,3R)-3,5-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy}-3,5-dihydroxyphenyl)-3,5,7-chromantriol [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3,5,7-triol, 2-[4-[[(2R,3R)-3,4-dihydro-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-7-yl]oxy]-3,5-dihydroxyphenyl]-3,4-dihydro-, (2R,3S)- [ACD/Index Name]
(2R,3S)-2-(4-{[(2R,3R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy}-3,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
gallocatechin(4'->O->7)-epigallocatechin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458109/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 938.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 521.6±34.3 °C
Index of Refraction: 1.798
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.09
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 47.62
Polar Surface Area: 230 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 102.8±3.0 dyne/cm
Molar Volume: 345.5±3.0 cm3

Click to predict properties on the Chemicalize site


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