(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-Bis[(3,4,5-Trihydroxybenzoyl)Oxy]Cyclohexanecarboxylic Acid

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Formula C21H20O14
IUPAC Name (1s,3r,4r,5r)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
Molecular Mass 496.375 g·mol−1
Heat of Formation -2375.4 ± 16.7 kJ·mol−1
Dipole Moment 2.77 ± 1.08 D
Volume 513.09 Å 3
Surface Area 415.61 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3-dihydroxy-4,5-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-1-cyclohexanecarboxylic acid
  • (1s,3r,4r,5r)-4,5-bis(3,4,5-trihydroxyphenylcarbonyloxy)-1,3-dihydroxycyclohexanecarboxylic acid
  • 3,4-di-o-galloylquinic acid
InChIKey SKUCQDOSGKINGP-YQMRLJPGSA-N
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