Molecule ID: 71768073

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

Description: The molecule is a member of the class of isocoumarins that is asperentin substituted by an additional 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 a member of isocoumarins, a member of pyrans and a member of resorcinols. It derives from an asperentin.

SMILES: C[C@@H]1O[C@@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)CCC1O

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

InChI: InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11+,12?,13?/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 2.3