Molecule ID: 3885

IUPAC Name: 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

Description: The molecule is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones.

SMILES: CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O

SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O]

InChI: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 2.2