(1S,4S,5S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID: 21145050
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| Compound Synonyms | CHEMBL4104518, SCHEMBL1899398, BDBM50262425 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.0 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJQYBVLXBVJHMU-MATHAZKKSA-N |
| Fcsp3 | 0.9 |
| Logs | -0.79 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.352 |
| Compound Name | (1S,4S,5S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5319631999999999 |
| Inchi | InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m1/s1 |
| Smiles | C[C@]12C[C@@H]([C@H](C1(C)C)CC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients