Molecule ID: 53355009

IUPAC Name: (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one

Description: The molecule is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an enone, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.

SMILES: CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O

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

InChI: InChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 1.1