(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID: 10329459
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| Compound Synonyms | (+)-Pinanone, 473-62-1, (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one, (+)-Isopinocamphone, Isopinocamphone, (+)-, (1R,2R,5S)-Isopinocamphone, EINECS 207-469-2, (1R-(1alpha,2beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one, [1R-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one, (E)-Pinanone, SCHEMBL12501646, DTXSID201315632, AC6197 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQPHVIPKLRXGDJ-GJMOJQLCSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.535 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.405 |
| Compound Name | (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2139694 |
| Inchi | InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@H](C2(C)C)CC1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients