(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
PubChem CID: 14335251
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUTUSZBTKJKDDB-PRJMDXOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.715 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.042 |
| Compound Name | (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2800639999999999 |
| Inchi | InChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-8,11H,1,4H2,2-3H3/t6-,7-,8+/m1/s1 |
| Smiles | CC1([C@@H]2C[C@H](C(=C)[C@H]1C2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients