Molecule ID: 51041529

IUPAC Name: [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate

Description: The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.

SMILES: CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2

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

InChI: InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.5