Molecule ID: 5944

IUPAC Name: (1S,2R,6S,7R)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

Description: The molecule is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride.

SMILES: C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1

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

InChI: InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 0.6