Molecule ID: 52952539

IUPAC Name: 3,4-dimethoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one

Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.

SMILES: COc1c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc(=O)c1OC

SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][/C][=C][Branch1][C][\C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][O][C]

InChI: InChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+

Molecular Properties:
- Polar Surface Area: 44.8 Ų
- LogP: 6.5