Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Oxy}-1,5-Dihydroxy-4-{[(2E)-3-(4-Hydroxy-3-Methoxyphenyl)-2-Propenoyl]Oxy}Cyclohexanecarboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C27H28O12
IUPAC Name 6-(dioxiran-3-ylidenemethylene)-11-(2-hydroxyethynyl)-18,19-bis(oxomethylene)-2,8,15-trioxabicyclo[14.3.0]nonadec-1(16)-en-4,9,12-triyne-3,14,17-trione; formaldehyde
Molecular Mass 544.504 g·mol−1
Heat of Formation -1866.7 ± 16.7 kJ·mol−1
Dipole Moment 4.70 ± 1.08 D
Volume 610.92 Å 3
Surface Area 540.36 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.15 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid methyl ester
  • (1s,3r,4r,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-cyclohexane-1-carboxylic acid methyl ester
  • 3-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-4-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyloxy]-cyclohexanecarboxylic acid methyl ester
  • cyclohexanecarboxylic acid, 3-[[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-4-[[(2e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, methyl ester, (1s,3r,4r,5r)-
  • methyl (1s,3r,4r,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylate
  • methyl (1s,3r,4r,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
  • methyl 4-o-feruloyl-5-o-caffeoylquinate
  • methyl rel-(1r,3s,4s,5s)-3-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate
InChIKey RTLCSWCXZWROFK-YODDMHFOSA-N
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