Molecule ID: 23642849

IUPAC Name: methyl 2-hydroxy-6-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate

Description: The molecule is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones.

SMILES: COC(=O)c1c(O)cc(C)cc1CC1=CC(=O)C=C(OC)C1=O

SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=O]

InChI: InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.6