(1S,3R,4R,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 (1s,3r,4r,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 -1877.7 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 568.45 Å 3
Surface Area 503.93 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-3,4-bis[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid
  • (1s,3r,4r,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
  • acon1_002212
  • cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1s,3r,4r,5r)-
  • isochlorogenic acid b
CAS Number(s)
  • 14534-61-3
InChIKey UFCLZKMFXSILNL-PSEXTPKNSA-N
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