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Search term: CCCILYAHJRZUQN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,3-Dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl 3,4,5-trihydroxybenzoate | C22H18O11

2,3-Dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC22H18O11
  • Average mass458.372 Da
  • Monoisotopic mass458.084900 Da
  • ChemSpider ID24842569

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,3-Dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
2,3-Dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de 2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 5-[(2R,3S)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl ester [ACD/Index Name]
142784-33-6 [RN]
2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate
Gallocatechin 3'-gallate
Gallocatechin 3'-O-gallate

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

Density: 1.8±0.1 g/cm3
Boiling Point: 875.8±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: 308.6±27.8 °C
Index of Refraction: 1.794
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 93.75
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 32.84
Polar Surface Area: 197 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 107.8±3.0 dyne/cm
Molar Volume: 260.9±3.0 cm3

Click to predict properties on the Chemicalize site


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