Cynarine

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Properties Simple | Detailed

Formula C25H24O12
IUPAC Name (1r,3r,4s,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid
Molecular Mass 516.451 g·mol−1
Heat of Formation -1909.7 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 574.17 Å 3
Surface Area 420.91 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r,4s,5r)-1,3-bis[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid
  • (1r,3r,4s,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1r,3r,4s,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid
  • (1r,3r,4s,5r)-1,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
  • 1,3-di-o-caffeoylquinic acid
  • 1,3-dicaffeoylquinic acid
  • 1,5-dicaffeoylqunic acid
  • cyclohexanecarboxylic acid, 1,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-
  • cynarin(e)
  • dicaffeoylquinic acid
CAS Number(s)
  • 30964-13-7
InChIKey YDDUMTOHNYZQPO-RVXRWRFUSA-N
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