Molecule ID: 70679014

IUPAC Name: (4aR,6aS,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate

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

SMILES: C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132

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

InChI: InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 3.2