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

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Properties Simple | Detailed

Formula C25H24O12
IUPAC Name (1s,3r,4r,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid
Molecular Mass 516.451 g·mol−1
Heat of Formation -1877.5 ± 16.7 kJ·mol−1
Dipole Moment 1.68 ± 1.08 D
Volume 566.04 Å 3
Surface Area 495.96 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-1,3-bis[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid
  • (1s,3r,4r,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4r,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
  • 1,5-dcqa
  • 1,5-di-o-caffeoylquinic acid
InChIKey YDDUMTOHNYZQPO-PSEXTPKNSA-N
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