2-(4-Hydroxyphenyl)Ethyl β-D-Xylopyranosyl-(1->3)-6-Deoxy-4-O-[(2E)-3-Phenyl-2-Propenoyl]-Alpha-L-Mannopyranosyl-(1->6)-β-D-Glucopyranoside

Molecule SVG Image

Properties Simple | Detailed

Formula C34H44O16
IUPAC Name [(2s,3s,4s,5r,6r)-5-hydroxy-2-methyl-6-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (e)-3-phenylprop-2-enoate
Molecular Mass 708.704 g·mol−1
Heat of Formation -2702.7 ± 16.7 kJ·mol−1
Dipole Moment 7.04 ± 1.08 D
Volume 832.32 Å 3
Surface Area 634.18 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-phenylacrylic acid [(2s,3s,4s,5r,6r)-5-hydroxy-2-methyl-6-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]-4-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester
  • (e)-3-phenylprop-2-enoic acid [(2s,3s,4s,5r,6r)-5-hydroxy-2-methyl-6-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-tetrahydropyranyl]methoxy]-4-[[(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester
  • 4'-cinnamoylmussatioside
  • [(2s,3s,4s,5r,6r)-5-hydroxy-2-methyl-6-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-3-yl] (e)-3-phenylprop-2-enoate
  • [(2s,3s,4s,5r,6r)-5-hydroxy-2-methyl-6-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]-4-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (e)-3-phenylprop-2-enoate
CAS Number(s)
  • 110219-94-8
InChIKey YQECXCJMTXVAQP-VFGRUNSYSA-N
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