Molecule ID: 70679025

IUPAC Name: (1R,4aR,6aR,7S,9aS)-7,8-dimethyl-2-oxospiro[4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate

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

SMILES: CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C

SELFIES: [C][C][=C][C@@][C@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@][Ring1][=N][C][O][Ring1][Ring1][C@@H1][Ring2][Ring1][C][C]

InChI: InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 79.0 Ų
- LogP: 1.2