Molecule ID: 44250068

IUPAC Name: (6aS,9R,9aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-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 methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.

SMILES: C/C=C(\C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)CC)OC=C3[C@H]12

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

InChI: InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12,17-18H,6H2,1-5H3/b9-8+,13-7+/t12-,17+,18+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 4.3