Molecule ID: 181811

IUPAC Name: (1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile

Description: The molecule is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.

SMILES: N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)C1

SELFIES: [N][#C][C@][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C@H1][Branch1][C][O][C][Ring2][Ring1][C]

InChI: InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: -2.3