Molecule ID: 46906091

IUPAC Name: 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate

Description: The molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.

SMILES: O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1

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

InChI: InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 0.7