Molecule ID: 71728346

IUPAC Name: 6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one

Description: The molecule is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.

SMILES: C[C@H]1CCC[C@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)O1

SELFIES: [C][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring1][=N][O][Ring2][Ring1][Ring2]

InChI: InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13?/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 3.3