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

Molecule SVG Image

Properties Simple | Detailed

Formula C17H26O11
IUPAC Name methyl (1r,4as,5s,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylate
Molecular Mass 406.382 g·mol−1
Heat of Formation -2011.0 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 450.44 Å 3
Surface Area 371.02 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4as,5s,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1r,4as,5s,7s,7as)-4a,5-dihydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-, methyl ester, (1s-(1alpha,4aalpha,5alpha,7beta,7aalpha))-
  • methyl (1r,4as,5s,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • methyl (1r,4as,5s,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
  • pedicularioside
CAS Number(s)
  • 81203-55-6
InChIKey MLTZHVBDDNOQNM-KHPHCVDESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O