(−)-Gallocatechin Gallate

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Properties Simple | Detailed

Formula C22H18O11
IUPAC Name [(2s,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
Molecular Mass 458.372 g·mol−1
Heat of Formation -1683.8 ± 16.7 kJ·mol−1
Dipole Moment 5.90 ± 1.08 D
Volume 479.57 Å 3
Surface Area 408.62 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (−)-gallocatechin gallate
  • (-)-gallocatechol gallate
  • (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2h)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
  • 3,4,5-trihydroxybenzoic acid [(2s,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromanyl] ester
  • 3,4,5-trihydroxybenzoic acid [(2s,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester
  • [(2s,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
  • benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3-yl ester, (2s-trans)-
  • gallocatechol, 3-gallate, (-)- (8ci)
CAS Number(s)
  • 4233-96-9
InChIKey WMBWREPUVVBILR-NQIIRXRSSA-N
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