Molecule ID: 71768065

IUPAC Name: (9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-3a,9-dihydro-3H-furo[3,2-g]isochromen-2-one

Description: The molecule is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol.

SMILES: CCC(C)(O)/C=C(C)/C=C/C1=CC2=CC3C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1

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

InChI: InChI=1S/C23H28O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,18-20,25,27H,6H2,1-5H3/b8-7+,13-11+/t18?,19?,20-,22?,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.7