(2R,3S)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,4-Dihydro-2H-Chromen-3-Yl 3,4,5-Trihydroxybenzoate

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Formula C22H18O10
IUPAC Name [(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
Molecular Mass 442.372 g·mol−1
Heat of Formation -1509.9 ± 16.7 kJ·mol−1
Dipole Moment 7.31 ± 1.08 D
Volume 473.41 Å 3
Surface Area 400.76 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 1.79 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-catechin gallate
  • 3,4,5-trihydroxybenzoic acid [(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester
  • 3,4,5-trihydroxybenzoic acid [(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
  • [(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
  • benzoic acid, 3,4,5-trihydroxy-, (2r,3s)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2h-1-benzopyran-3-yl ester
InChIKey LSHVYAFMTMFKBA-PZJWPPBQSA-N
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