[(1S,5R,6R,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
PubChem CID: 162963177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,5R,6R,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C13H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZFJTFVPCWEPND-UPUXHGCUSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.893 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.646 |
| Compound Name | [(1S,5R,6R,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 255.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5903468 |
| Inchi | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/t8?,9-,10+,11-,12-/m1/s1 |
| Smiles | CC=C(C)C(=O)OC1C[C@@H]2[C@H]([C@@H]([C@H](C1)N2C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients