3-Bicyclo[3.2.1]octanyl 3-hydroxy-2-phenylpropanoate
PubChem CID: 45357570
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015962158 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-bicyclo[3.2.1]octanyl 3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHBXHTHQIDNQPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.723 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.973 |
| Compound Name | 3-Bicyclo[3.2.1]octanyl 3-hydroxy-2-phenylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.656932 |
| Inchi | InChI=1S/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2 |
| Smiles | C1CC2CC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients