ChemSpider 2D Image | 4-[(2-Aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C24H23NO10S

4-[(2-Aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC24H23NO10S
  • Average mass517.505 Da
  • Monoisotopic mass517.104248 Da
  • ChemSpider ID35014422

More details:

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

3,4,5-Trihydroxybenzoate de 4-[(2-aminoéthyl)sulfanyl]-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
4-[(2-Aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
4-[(2-Aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 4-[(2-aminoethyl)thio]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]
4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
4β-(2-Aminoethylthio)epicatechin 3-gallate

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

Density: 1.8±0.1 g/cm3
Boiling Point: 861.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 475.0±34.3 °C
Index of Refraction: 1.817
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 228 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 127.2±5.0 dyne/cm
Molar Volume: 294.4±5.0 cm3

Click to predict properties on the Chemicalize site


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