Molecule ID: 135563710

IUPAC Name: 3,7,9-trihydroxy-3-methyl-1-oxo-2H-benzo[f]chromen-6-olate

Description: The molecule is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.

SMILES: CC1(O)CC(=O)c2c(cc(O)c3c(O)cc([O-])cc23)O1

SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][=N][Ring1][Branch2][O][Ring2][Ring1][Ring1]

InChI: InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3/p-1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 2.4