Molecule ID: 56842543

IUPAC Name: sodium;2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-olate

Description: The molecule is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin sodium.

SMILES: CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]

SELFIES: [C][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O].[Na+1]

InChI: InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m1./s1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: nan