(1R,4R,5R)-4,8,8-Trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one
PubChem CID: 85806500
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyperadion, Cyperadione, JNYTXKVQDFVROJ-UHFFFAOYSA-N, (1R,4R,5R)-4,8,8-Trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one, Bicyclo[3.2.1]octan-6-one, 4,8,8-trimethyl-5-(3-oxobutyl)-, (1R,4R,5R)- |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8,8-trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNYTXKVQDFVROJ-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1R,4R,5R)-4,8,8-Trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7769009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-10-5-6-12-9-13(17)15(10,14(12,3)4)8-7-11(2)16/h10,12H,5-9H2,1-4H3 |
| Smiles | CC1CCC2CC(=O)C1(C2(C)C)CCC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients