(2E)-4-(β-D-Glucopyranosyloxy)-2-(Hydroxymethyl)-2-Butenenitrile

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Properties Simple | Detailed

Formula C11H17NO7
IUPAC Name (e)-2-(hydroxymethyl)-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile
Molecular Mass 275.255 g·mol−1
Heat of Formation -1110.6 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 316.15 Å 3
Surface Area 291.69 Å 2
HOMO Energy -10.50 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-(hydroxymethyl)-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-2-enenitrile
  • (e)-2-(hydroxymethyl)-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
  • (e)-2-(hydroxymethyl)-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile
  • (e)-2-(hydroxymethyl)-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-2-enenitrile
  • (e)-2-methylol-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-2-enenitrile
  • 2-butenenitrile,4-(beta-d-glucopyranosyloxy)-2-(hydroxymethyl)-,(e)-
  • sarmentosin
CAS Number(s)
  • 71933-54-5
InChIKey FWAYDNJCBHNWQD-JBWLPIRVSA-N
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