(3R,5R)-3,5-Bis{[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]Oxy}-4-Hydroxy-1-[2-Methoxy(Oxo)Acetoxy]Cyclohexanecarboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C28H26O15
IUPAC Name (3r,5r)-3,5-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-1-(2-methoxy-2-oxo-acetyl)oxy-cyclohexanecarboxylic acid
Molecular Mass 602.497 g·mol−1
Heat of Formation -2360.2 ± 16.7 kJ·mol−1
Dipole Moment 3.10 ± 1.08 D
Volume 656.11 Å 3
Surface Area 540.46 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r)-3,5-bis[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4-hydroxy-1-(2-methoxy-1,2-dioxoethoxy)-1-cyclohexanecarboxylic acid
  • (3r,5r)-3,5-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4-hydroxy-1-(2-keto-2-methoxy-acetyl)oxy-cyclohexane-1-carboxylic acid
  • (3r,5r)-3,5-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-1-(2-methoxy-2-oxo-acetyl)oxy-cyclohexane-1-carboxylic acid
  • (3r,5r)-3,5-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-1-(2-methoxy-2-oxo-ethanoyl)oxy-cyclohexane-1-carboxylic acid
  • (3r,5r)-3,5-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid
  • 1-methoxyoxalyl-3,5-dicaffeoylquinic acid
  • 1-mo-3,5-dcqa
InChIKey FDCWKQRNKFBQAS-CAKQFAHCSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O