Molecule ID: 70679217

IUPAC Name: (1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.

SMILES: C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312

SELFIES: [C][C@@H1][O][C][=Branch1][C][=O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Ring2][Ring1][C][Ring1][=N]

InChI: InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 2.9