(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Oxy}-1,5-Dihydroxycyclohexanecarboxylic Acid

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Properties Simple | Detailed

Formula C25H24O12
IUPAC Name (1r,3r,4s,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
Molecular Mass 516.451 g·mol−1
Heat of Formation -1864.9 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 571.09 Å 3
Surface Area 496.46 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,4s,5r)-3,4-bis[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid
  • (1r,3r,4s,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1r,3r,4s,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (4s,1r,3r,5r)-3,4-bis[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid
  • 3,4-bis[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid
  • 3,4-dcqa
  • 4,5-dcqa
  • 4,5-di-o-caffeoylquinic acid
  • acon1_000313
InChIKey UFCLZKMFXSILNL-RVXRWRFUSA-N
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