Molecule ID: 24796588

IUPAC Name: [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate

Description: The molecule is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.

SMILES: CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O

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

InChI: InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 3.6