Molecule ID: 46879407

IUPAC Name: 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid

Description: The molecule is a marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus. It has a role as an antifungal agent and a marine metabolite. It is a monocarboxylic acid, an organic peroxide, a member of dioxanes and a polyketide.

SMILES: CC/C=C/C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1

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

InChI: InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 5.6