Molecule ID: 21626422

IUPAC Name: (1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one

Description: The molecule is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a tertiary alcohol, a diol, a sesquiterpene lactone, an organic heterotetracyclic compound, a spiro-epoxide and a bridged compound.

SMILES: CC(C)(O)[C@@H]1[C@@H]2C[C@]3(C)[C@@](O)([C@H]4O[C@H]4[C@]34CO4)[C@H]1C(=O)O2

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

InChI: InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.8 Ų
- LogP: -0.9