General Characteristics
2D structure
NatID 366
Common Name 4,5-Seco-Africanan-4,5-Dione
Molecular Formula C15H24O2
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 236.178 g/mol
Other names

 

Representations
Smiles CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@H]2C[C@]21C
Inchi InChI=1S/C15H24O2/c1-10(16)5-6-12-13(17)9-14(2,3)7-11-8-15(11,12)4/h11-12H,5-9H2,1-4H3/t11-,12+,15+/m0/s1
Inchi Key MZOIDMRKJDJIEP-YWPYICTPSA-N
3D Structure

 

Calculated Properties
clogP 3.39
TPSA 34.14
HBD 0
HBA 2
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9200 Lippia integrifolia No Unknown del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736

 

Bioassay ID NPASS ID Target Activity type Activity