Molecule ID: 11065764

IUPAC Name: (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid

Description: The molecule is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).

SMILES: CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1

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

InChI: InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 76.1 Ų
- LogP: 1.4