2,4,6-Tri-O-Galloyl-D-Glucose

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Properties Simple | Detailed

Formula C19H12O18
IUPAC Name [(2r,3r,4s,5r)-2,4-dihydroxy-6-oxo-1,5-bis[(3,4,5-trihydroxybenzoyl)oxy]hexan-3-yl] 3,4,5-trihydroxybenzoate
Molecular Mass 528.288 g·mol−1
Heat of Formation -2855.4 ± 16.7 kJ·mol−1
Dipole Moment 6.23 ± 1.08 D
Volume 668.8 Å 3
Surface Area 532.14 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 2,4,6-tgdg
  • 2,4,6-tri-o-galloylglucose
  • 3,4,5-trihydroxybenzoic acid [(1r,2s,3r)-2-hydroxy-1-[(1r)-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl]-4-keto-3-(3,4,5-trihydroxybenzoyl)oxy-butyl] ester
  • 3,4,5-trihydroxybenzoic acid [(1r,2s,3r)-2-hydroxy-1-[(1r)-1-hydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]ethyl]-4-oxo-3-[oxo-(3,4,5-trihydroxyphenyl)methoxy]butyl] ester
  • [(1r,2s,3r)-2-hydroxy-1-[(1r)-1-hydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl]-4-oxo-3-(3,4,5-trihydroxybenzoyl)oxy-butyl] 3,4,5-trihydroxybenzoate
  • [(2r,3r,4s,5r)-2,4-dihydroxy-6-oxo-1,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]hexan-3-yl] 3,4,5-trihydroxybenzoate
CAS Number(s)
  • 108043-99-8
InChIKey LPHKXVRBKUUXIA-RKGYPADOSA-N
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