Molecule ID: 56676699

IUPAC Name: (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

Description: The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.

SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)[C@@H](C)[C@H](C)O)[C@H]3C2=CO1

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

InChI: InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,17+,18+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 3.3