Molecule ID: 70697737

IUPAC Name: (1R,4S,7R)-5-methyl-7-[(2S)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene

Description: The molecule is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.

SMILES: CC(C)=CCC[C@H](C)[C@H]1C[C@@H]2OO[C@H]1C=C2C

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

InChI: InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 18.5 Ų
- LogP: 4.0