Methyl (1S,4As,5R,7S,7As)-5-Acetoxy-1-(β-D-Glucopyranosyloxy)-7-Hydroxy-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C19H28O12
IUPAC Name methyl (1s,4as,5r,7s,7as)-5-acetoxy-7-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylate
Molecular Mass 448.418 g·mol−1
Heat of Formation -2199.6 ± 16.7 kJ·mol−1
Dipole Moment 4.79 ± 1.08 D
Volume 498.25 Å 3
Surface Area 397.23 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy -0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,5r,7s,7as)-5-acetoxy-7-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4as,5r,7s,7as)-5-acetoxy-7-hydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • acon1_001810
  • methyl (1s,4as,5r,7s,7as)-5-acetoxy-7-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • methyl (1s,4as,5r,7s,7as)-5-acetyloxy-7-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
InChIKey GKXRBKPTVBNOEE-NGQYDJQZSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O