(2S)-2-(β-D-Glucopyranosyloxy)-3-(Hydroxymethyl)-3-Butenenitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C11H17NO7
IUPAC Name (2s)-3-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
Molecular Mass 275.255 g·mol−1
Heat of Formation -1113.7 ± 16.7 kJ·mol−1
Dipole Moment 0.94 ± 1.08 D
Volume 324.04 Å 3
Surface Area 275.14 Å 2
HOMO Energy -10.67 ± 0.55 eV
LUMO Energy 2.88 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-3-enenitrile
  • (2s)-3-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
  • (2s)-3-(hydroxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
  • (2s)-3-(hydroxymethyl)-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-3-enenitrile
  • (2s)-3-methylol-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-3-enenitrile
  • cardiospermin
CAS Number(s)
  • 54525-10-9
InChIKey MQTLCYHUTVTHFO-MPVQUNCYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N