2-[3-(1-Benzofuran-5-Yl)Propanoyl]-3-Hydroxy-5-Methylphenyl 6-O-(Methoxycarbonyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C26H28O11
IUPAC Name [(2r,3s,4s,5r,6s)-6-[2-[3-(benzofuran-5-yl)propanoyl]-3-hydroxy-5-methyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl methyl carbonate
Molecular Mass 516.494 g·mol−1
Heat of Formation -1703.6 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 581.0 Å 3
Surface Area 487.34 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy 2.48 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4s,5r,6s)-6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methyl-phenoxy]-3,4,5-trihydroxy-oxan-2-yl]methyl methyl carbonate
  • [(2r,3s,4s,5r,6s)-6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
  • [(2r,3s,4s,5r,6s)-6-[2-[3-(benzofuran-5-yl)propanoyl]-3-hydroxy-5-methyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl methyl carbonate
  • carbonic acid [(2r,3s,4s,5r,6s)-6-[2-[3-(benzofuran-5-yl)propanoyl]-3-hydroxy-5-methyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl methyl ester
  • t-1095
InChIKey BXNCIERBDJYIQT-PRDVQWLOSA-N
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