Theogallin

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Formula C14H16O10
IUPAC Name (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexanecarboxylic acid
Molecular Mass 344.271 g·mol−1
Heat of Formation -1790.9 ± 16.7 kJ·mol−1
Dipole Moment 4.61 ± 1.08 D
Volume 361.61 Å 3
Surface Area 319.26 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxyphenyl)carbonyloxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-1-cyclohexanecarboxylic acid
  • 3-o-galloylquinic acid
CAS Number(s)
  • 17365-11-6
InChIKey LDPLFHGGZNSKDS-FTBFGRRBSA-N
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