Molecule ID: 71768075

IUPAC Name: 6-hydroxy-3-[[(2R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-3,4-dihydroisochromen-1-one

Description: The molecule is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin.

SMILES: COc1cc(O)cc2c1C(=O)OC(C[C@H]1CCC(O)[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][S][C][C@H1][C][C][C][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2][C][Ring1][S]

InChI: InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 2.1