Molecule ID: 53354911

IUPAC Name: 2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of 1,4-benzoquinones that is substituted by a methoxy group at position 5 and a propan-2-yl group at position 2 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl groups at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of phenols, an aromatic ether, a secondary alcohol and a member of 1,4-benzoquinones.

SMILES: COC1=CC(=O)C([C@@H](C)[C@@H](O)c2ccc(OC)c(O)c2)=CC1=O

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

InChI: InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.3