Molecule ID: 3083619

IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate

Description: The molecule is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.

SMILES: O=C(O[C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1

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

InChI: InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.0