Molecule ID: 44224030

IUPAC Name: 2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1H-furo[3,4-c]chromen-6-yl)butanedial

Description: The molecule is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-).

SMILES: COc1cc(O)c(C(C=O)C(O)C=O)c2oc(=O)c3c(c12)COC3=O

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

InChI: InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -1.0