(1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
PubChem CID: 71578566
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| Compound Synonyms | (1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one, CHEMBL2332884, CHEBI:211948 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKGNHOUXMGLMIS-FJXKBIBVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.237 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.885 |
| Compound Name | (1S,3R,5R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2874957999999999 |
| Inchi | InChI=1S/C9H14O2/c1-6-2-7-3-8(10)5-9(4-7)11-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2C[C@H](O1)CC(=O)C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients