Molecule ID: 13993178

IUPAC Name: (1R,2S,3S,7S,9E,11R)-11-hydroperoxy-2-hydroxy-1-methyl-6-methylidene-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one

Description: The molecule is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol.

SMILES: C=C1C(=O)O[C@@H]2[C@@H](O)[C@]3(C)CC[C@@H](OO)/C(=C/C[C@@H]12)C3

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

InChI: InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 1.0