1-O-methyl 4-O-[(1S,3R,5S,6S)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate
PubChem CID: 46889142
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| Compound Synonyms | CHEMBL1087848 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-O-methyl 4-O-[(1S,3R,5S,6S)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVFPWEGSYCUCEV-OOANKSPUSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.439 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.191 |
| Compound Name | 1-O-methyl 4-O-[(1S,3R,5S,6S)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 365.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3668412000000005 |
| Inchi | InChI=1S/C19H27NO6/c1-11(2)6-17(21)26-16-9-13-8-14(10-15(16)20(13)4)25-18(22)7-12(3)19(23)24-5/h6-7,13-16H,8-10H2,1-5H3/b12-7+/t13-,14+,15-,16-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C[C@@H]2C[C@H](C[C@@H]1N2C)OC(=O)/C=C(\C)/C(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients