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

Molecule SVG Image

Properties Simple | Detailed

Formula C17H20O9
IUPAC Name methyl (1s,3r,4r,5r)-3-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate
Molecular Mass 368.335 g·mol−1
Heat of Formation -1541.1 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 408.79 Å 3
Surface Area 368.12 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • chlorogenic acid methyl ester
  • cyclohexanecarboxylic acid, 3-(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-oxy-1,4,5-trihydroxy-, methyl ester, (1s,3r,4r,5r)-
InChIKey MZNIJRAPCCELQX-AWOKGZDASA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O