Molecule ID: 70697919

IUPAC Name: 4-[(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy]furo[3,2-g]chromen-7-one

Description: The molecule is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane.

SMILES: CC1(C)OC(COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1

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

InChI: InChI=1S/C19H20O6/c1-18(2)15(24-19(3,4)25-18)10-22-17-11-5-6-16(20)23-14(11)9-13-12(17)7-8-21-13/h5-9,15H,10H2,1-4H3

Molecular Properties:
- Polar Surface Area: 67.1 Ų
- LogP: 3.2