5-O-Caffeoylshikimic Acid

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Properties Simple | Detailed

Formula C16H16O8
IUPAC Name (3r,4r,5r)-5-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid
Molecular Mass 336.293 g·mol−1
Heat of Formation -1278.1 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 370.53 Å 3
Surface Area 338.68 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.13 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4r,5r)-5-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3,4-dihydroxy-1-cyclohexenecarboxylic acid
  • (3r,4r,5r)-5-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid
  • (3r,4r,5r)-5-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid
  • (3r,4r,5r)-5-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
  • 1-cyclohexene-1-carboxylic acid, 5-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (3r-(3alpha,4alpha,5beta))-
  • acon1_000160
  • megxp0_000239
CAS Number(s)
  • 73263-62-4
InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-N
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