2-{[6-O-(β-D-Glucopyranosyl)-β-D-Glucopyranosyl]Oxy}-2-Methylpropanenitrile

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Properties Simple | Detailed

Formula C16H27NO11
IUPAC Name 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
Molecular Mass 409.386 g·mol−1
Heat of Formation -1975.5 ± 16.7 kJ·mol−1
Dipole Moment 1.96 ± 1.08 D
Volume 459.6 Å 3
Surface Area 346.78 Å 2
HOMO Energy -10.28 ± 0.55 eV
LUMO Energy 0.81 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-2-methylpropanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
  • 2-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propionitrile
  • 2-methyl-2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]propanenitrile
  • linustatin
  • propanenitrile, 2-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-2-methyl-
CAS Number(s)
  • 72229-40-4
InChIKey FERSMFQBWVBKQK-CXTTVELOSA-N
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