Simmondsin

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Properties Simple | Detailed

Formula C16H25NO9
IUPAC Name (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]acetonitrile
Molecular Mass 375.371 g·mol−1
Heat of Formation -1464.9 ± 16.7 kJ·mol−1
Dipole Moment 5.23 ± 1.08 D
Volume 436.8 Å 3
Surface Area 342.73 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-cyclohexylidene]ethanenitrile
  • (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
  • (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]acetonitrile
  • (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexylidene]acetonitrile
  • (2z)-2-[(2s,3r,4s,6r)-2-hydroxy-3,4-dimethoxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]cyclohexylidene]acetonitrile
  • 2-(cyanomethylene)-3-hydroxy-4,5-dimethoxycyclohexyl beta-d-glucoside
  • acetonitrile, ((2s,3r,4s,6r)-6-(beta-d-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2z)-
  • acetonitrile, (6-(beta-d-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (1z,2-alpha,3-beta,4-beta,6-beta)-
CAS Number(s)
  • 51771-52-9
InChIKey KURSRHBVYUACKS-XGYNEUJOSA-N
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