1-O-methyl 4-O-[(1S,3R,5S,6S)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate
PubChem CID: 46889144
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| Compound Synonyms | CHEMBL1087973 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| 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-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enedioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTJMXYOKUGEWDB-DSLPNXSPSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -5.107 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.209 |
| Compound Name | 1-O-methyl 4-O-[(1S,3R,5S,6S)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-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 | 2.0 |
| Esol | -3.2093412000000003 |
| Inchi | InChI=1S/C19H27NO6/c1-6-11(2)19(23)26-16-9-13-8-14(10-15(16)20(13)4)25-17(21)7-12(3)18(22)24-5/h6-7,13-16H,8-10H2,1-5H3/b11-6-,12-7+/t13-,14+,15-,16-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@H]2C[C@H](C[C@@H]1N2C)OC(=O)/C=C(\C)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients