Molecule ID: 11393842

IUPAC Name: 4-[(2S,3S)-2-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol

Description: The molecule is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols.

SMILES: COc1cc([C@@H]2Oc3cc(CCCO)ccc3O[C@H]2CO)ccc1O

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

InChI: InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 88.4 Ų
- LogP: 2.1