Neochlorogenic Acid

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Formula C16H18O9
IUPAC Name (1r,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
Molecular Mass 354.309 g·mol−1
Heat of Formation -1547.0 ± 16.7 kJ·mol−1
Dipole Moment 2.44 ± 1.08 D
Volume 390.27 Å 3
Surface Area 339.09 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,4s,5r)-3-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • (1r,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid
  • (1r,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1r,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1r,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • (1r-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 1d-[1(oh),3,4/5]-3-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 5-caffeylquinic acid
  • trans-5-o-caffeoyl-d-quinic acid
CAS Number(s)
  • 906-33-2
InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-N
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