Secoxyloganin

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Properties Simple | Detailed

Formula C17H24O11
IUPAC Name 2-[(2s,3r,4s)-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2h-pyran-4-yl]acetic acid
Molecular Mass 404.366 g·mol−1
Heat of Formation -1939.7 ± 16.7 kJ·mol−1
Dipole Moment 3.16 ± 1.08 D
Volume 456.09 Å 3
Surface Area 381.31 Å 2
HOMO Energy -10.02 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (2s-(2alpha,3beta,4beta))-3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2h-pyran-4-acetic acid
  • 2-[(2s,3r,4s)-3-ethenyl-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-4-yl]acetic acid
  • 2-[(2s,3r,4s)-3-ethenyl-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-4-yl]ethanoic acid
  • 2-[(2s,3r,4s)-5-carbomethoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2h-pyran-4-yl]acetic acid
  • 2-[(2s,3r,4s)-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2h-pyran-4-yl]acetic acid
  • 2-[(2s,3r,4s)-5-methoxycarbonyl-2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-vinyl-3,4-dihydro-2h-pyran-4-yl]acetic acid
  • 2h-pyran-4-acetic acid, 3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2s-(2alpha,3beta,4beta))-
  • megxp0_000724
CAS Number(s)
  • 58822-47-2
InChIKey MQLSOVRLZHTATK-PEYNGXJCSA-N
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