Molecule ID: 14274761

IUPAC Name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol

Description: The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.

SMILES: COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O

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

InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 1.5