Molecule ID: 11066670

IUPAC Name: (3R)-7-butyl-6,8-dihydroxy-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-1-one

Description: The molecule is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin.

SMILES: C/C=C/CC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1

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

InChI: InChI=1S/C18H24O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3,5,11,13,19-20H,4,6-10H2,1-2H3/b5-3+/t13-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.3