Methyl (2S,3E,4S)-3-Ethylidene-2-(β-D-Glucopyranosyloxy)-4-{2-[2-(4-Hydroxyphenyl)Ethoxy]-2-Oxoethyl}-3,4-Dihydro-2H-Pyran-5-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C20H16O12
IUPAC Name 3-ethynyl-4-(2-hydroxyethynyl)-5-(oxomethylene)tetrahydropyran-2-one; formaldehyde; 2-(oxomethylene)tetrahydropyran-3,4,5-trione; prop-1-yn-1-ol; hydrate
Molecular Mass 448.334 g·mol−1
Heat of Formation -2052.5 ± 16.7 kJ·mol−1
Dipole Moment 5.62 ± 1.08 D
Volume 604.19 Å 3
Surface Area 478.68 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy 3.01 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-keto-ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4h-pyran-3-carboxylic acid methyl ester
  • (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4h-pyran-3-carboxylic acid methyl ester
  • acon1_000577
  • megxp0_000487
  • methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxo-ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate
  • methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxo-ethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4h-pyran-3-carboxylate
  • methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate
InChIKey GMQXOLRKJQWPNB-MVVLSVRYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O