3beta-Hydroxy-6beta-tigloyloxytropane
PubChem CID: 91750079
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| Compound Synonyms | FSTVJNLNEVDORU-AOQWEZORSA-N, 3.beta.-Hydroxy-6.beta.-tigloyloxytropane |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,3S,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C13H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSTVJNLNEVDORU-AOQWEZORSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -0.859 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.563 |
| Compound Name | 3beta-Hydroxy-6beta-tigloyloxytropane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 239.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1022529999999997 |
| Inchi | InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+/t9-,10+,11+,12-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2C[C@@H](C[C@@H]1N2C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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