3-Tigloyloxy-6-acetoxypropane
PubChem CID: 91746695
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Tigloyloxy-6-acetoxypropane, AABSYOQYJYBHOJ-XBXARRHUSA-N |
|---|---|
| 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 | 0.0 |
| Iupac Name | (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C13H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AABSYOQYJYBHOJ-XBXARRHUSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.26 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.312 |
| Compound Name | 3-Tigloyloxy-6-acetoxypropane |
| 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)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC2CC(C(C1)N2C)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