Molecule ID: 53262824

IUPAC Name: 4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

Description: The molecule is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone.

SMILES: C=C[C@H](C1=CC(O)(CC(C)=O)C(OC)=CC1=O)c1ccc(OC)c(O)c1

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

InChI: InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.9