Molecule ID: 146014734

IUPAC Name: 2-chloro-4-formyl-5-hydroxy-6-[(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienyl]-3-methylphenolate

Description: The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.

SMILES: C/C(=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1

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

InChI: InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 6.1