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

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Properties Simple | Detailed

Formula C16H18O9
IUPAC Name (1s,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 -1558.1 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 391.32 Å 3
Surface Area 331.15 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid
  • (1s,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • (1s,3r,4s,5r)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid
  • (1s,3r,4s,5r)-3-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s,5r)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
  • (1s,3r,4s,5r)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
  • (1s-(1alpha,3beta,4beta,5alpha))-3-((3-(3,4-dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
  • cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1s,3r,4s,5r)-
CAS Number(s)
  • 534-61-2
InChIKey CWVRJTMFETXNAD-BMNNCGMMSA-N
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