6-Hydroxy-8-methyl-7-(propanoyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methylbut-2-enoate
PubChem CID: 91700480
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| Compound Synonyms | HGOLJZZEGFBRMR-WEVVVXLNSA-N, 3-tigloyloxy-6-propionyloxy-7-hydroxytropane, 2-Butenoic acid, 2-methyl-, 6-hydroxy-8-methyl-7-(1-oxopropoxy)-8-azabicyclo[3.2.1]oct-3-yl ester, (2E)-, 6-Hydroxy-8-methyl-7-(propanoyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-8-methyl-7-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGOLJZZEGFBRMR-WEVVVXLNSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.991 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.804 |
| Compound Name | 6-Hydroxy-8-methyl-7-(propanoyloxy)-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 311.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3951436000000004 |
| Inchi | InChI=1S/C16H25NO5/c1-5-9(3)16(20)21-10-7-11-14(19)15(22-13(18)6-2)12(8-10)17(11)4/h5,10-12,14-15,19H,6-8H2,1-4H3/b9-5+ |
| Smiles | CCC(=O)OC1C2CC(CC(C1O)N2C)OC(=O)/C(=C/C)/C |
| 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