3-(2'-Hydroxytropoyloxy)-tropane
PubChem CID: 91750068
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| Compound Synonyms | SCHEMBL23494953, SCHEMBL23494956, LNAGCMLWANGVDE-KWOWKCNFSA-N, 3-(2'-Hydroxytropoyloxy)-tropane, DTXSID901125436, (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl I+/--hydroxy-I+/--(hydroxymethyl)benzeneacetate, 17488-50-5 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,3-dihydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C17H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNAGCMLWANGVDE-KWOWKCNFSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.769 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.946 |
| Compound Name | 3-(2'-Hydroxytropoyloxy)-tropane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.556436981818181 |
| Inchi | InChI=1S/C17H23NO4/c1-18-13-7-8-14(18)10-15(9-13)22-16(20)17(21,11-19)12-5-3-2-4-6-12/h2-6,13-15,19,21H,7-11H2,1H3/t13-,14+,15?,17? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)(C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients