Molecule ID: 52952639

IUPAC Name: 3,4-dimethoxy-5-methyl-6-(10-methylsulfanyldecyl)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 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.

SMILES: COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC

SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch1][=N][C][C][C][C][C][C][C][C][C][C][S][C][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][O][C]

InChI: InChI=1S/C19H32O4S/c1-15-16(23-19(20)18(22-3)17(15)21-2)13-11-9-7-5-6-8-10-12-14-24-4/h5-14H2,1-4H3

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 5.3