Molecule ID: 71728345

IUPAC Name: 6-hydroxy-8-methoxy-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The molecule is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.

SMILES: COc1cc(O)cc2c1C(=O)OC(C[C@H]1CCC[C@H](C)O1)C2

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

InChI: InChI=1S/C17H22O5/c1-10-4-3-5-13(21-10)9-14-7-11-6-12(18)8-15(20-2)16(11)17(19)22-14/h6,8,10,13-14,18H,3-5,7,9H2,1-2H3/t10-,13+,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 65.0 Ų
- LogP: 3.0