(2S,3E)-4-[(1R)-1-Hydroxy-2,6,6-Trimethyl-4-Oxo-2-Cyclohexen-1-Yl]-3-Buten-2-Yl β-D-Glucopyranosyl-(1->3)-[β-D-Xylopyranosyl-(1->2)]-β-D-Glucopyranoside

Molecule SVG Image

Properties Simple | Detailed

Formula C30H24O17
IUPAC Name (4r)-4-hydroxy-4-[(e,3s)-3-[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Molecular Mass 656.501 g·mol−1
Heat of Formation -3180.1 ± 16.7 kJ·mol−1
Dipole Moment 5.18 ± 1.08 D
Volume 771.35 Å 3
Surface Area 558.51 Å 2
HOMO Energy -10.27 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-hydroxy-4-[(e,3s)-3-[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
  • (4r)-4-hydroxy-4-[(e,3s)-3-[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
  • (4r)-4-hydroxy-4-[(e,3s)-3-[(2r,3r,4s,5r,6r)-5-hydroxy-6-methylol-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
  • (4r)-4-hydroxy-4-[(e,3s)-3-[[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-[[(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]but-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone
  • 2-cyclohexen-1-one, 4-(3-((o-beta-d-glucopyranosyl-(1-4)-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranosyl)oxy)-1-butenyl)-4-hydroxy-3,5,5-trimethyl-, (r-(r*,s*-(e)))-
  • vomifoliol 9-o-glucopyranosyl-4-o-xylopyranosyl-6-o-glucopyranoside
  • vomifoliol-glu-xyl-glu
CAS Number(s)
  • 141947-49-1
InChIKey FSMCENROPHFZLO-MANJNOIDSA-N
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