(1S,3S,4S,5S)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-Hydroxyphenyl)-2-Propenoyl]Oxy}Cyclohexanecarboxylic Acid

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Properties Simple | Detailed

Formula C16H18O8
IUPAC Name (1s,3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid
Molecular Mass 338.309 g·mol−1
Heat of Formation -1370.7 ± 16.7 kJ·mol−1
Dipole Moment 3.77 ± 1.08 D
Volume 376.56 Å 3
Surface Area 336.12 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid
  • (1s,3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxyphenyl)acryloyl]oxy-cyclohexane-1-carboxylic acid
  • (1s,3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid
  • (1s,3s,4s,5s)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
  • 2-coumaroylquinic acid
  • o-coumaroylquinic acid
CAS Number(s)
  • 32719-14-5
  • 5746-55-4
InChIKey BMRSEYFENKXDIS-MDMPXHNCSA-N
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