Molecule ID: 86289608

IUPAC Name: (2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.

SMILES: O=C/C=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-]

SELFIES: [O][=C][/C][=C][\O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: -0.5