(1S,4As,5R,7S,7As)-1-(β-D-Glucopyranosyloxy)-4A,5-Dihydroxy-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-7-Yl (2E)-3-Phenylacrylate

Molecule SVG Image

Properties Simple | Detailed

Formula C22H12O11
IUPAC Name 2-[[(2e)-6,7-dioxo-1-oxacyclonon-2-en-4,8-diyn-2-yl]oxy]-6-(oxomethylene)tetrahydropyran-3,4,5-trione; formaldehyde; 3-(2-methylcyclopropen-1-yl)prop-1-yn-1-ol
Molecular Mass 452.324 g·mol−1
Heat of Formation -1848.4 ± 16.7 kJ·mol−1
Dipole Moment 3.04 ± 1.08 D
Volume 556.78 Å 3
Surface Area 465.61 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (1s-(1alpha,4aalpha,5alpha,7alpha(e),7aalpha))-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-((allyl-1-oxo-3-phenyl)oxy)cyclopenta(c)pyran-1-yl-beta-d-glucopyranoside
  • (e)-3-phenylacrylic acid [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
  • (e)-3-phenylprop-2-enoic acid [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
  • [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate
  • [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate
  • acon0_000056
  • acon1_000134
  • bpbio1_001161
  • harpagoside
  • lmpr01020111
  • megxp0_000469
CAS Number(s)
  • 19210-12-9
InChIKey KVRQGMOSZKPBNS-FMHLWDFHSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O