Molecule ID: 25108108

IUPAC Name: (6aS)-5-chloro-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione

Description: The molecule is an azaphilone that is 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 an azaphilone, an enone, an organic heterotricyclic compound, a gamma-lactone and an organochlorine compound.

SMILES: C/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O

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

InChI: InChI=1S/C23H23ClO5/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/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 4.2