(1S,3S,4S,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Oxy}-1,5-Dihydroxy-4-{[(2E)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-2-Propenoyl]Oxy}Cyclohexanecarboxylic Acid

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Formula C27H28O13
IUPAC Name (1s,3s,4s,5s)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid
Molecular Mass 560.503 g·mol−1
Heat of Formation -2043.0 ± 16.7 kJ·mol−1
Dipole Moment 2.14 ± 1.08 D
Volume 614.36 Å 3
Surface Area 538.27 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 1.87 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3s,4s,5s)-3-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid
  • (1s,3s,4s,5s)-3-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxy-cyclohexane-1-carboxylic acid
  • (1s,3s,4s,5s)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid
  • 3-caffeoyl-4-sinapoylquinic acid
  • 3-csqa
  • cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1s-(1alpha,3beta(e),4alpha(e),5alpha))-
CAS Number(s)
  • 110241-35-5
InChIKey BEDSGEULUAVXQH-UEMFYZCUSA-N
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