Molecule ID: 44254338

IUPAC Name: 9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde

Description: The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound.

SMILES: Cc1c2c(cc3c1C(=O)CC(C)(C)O3)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2

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

InChI: InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 4.0