3alpha-Hydroxy-6beta-tigloyloxytropane
PubChem CID: 91750074
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| Compound Synonyms | SNECHSBCFLJKND-YZQNZRMTSA-N, 3.alpha.-Hydroxy-6.beta.-tigloyloxytropane |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]methyl (E)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C12H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNECHSBCFLJKND-PVEZAKGCSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3alpha-Hydroxy-6beta-tigloyloxytropane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 225.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 225.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 225.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9681855999999998 |
| Inchi | InChI=1S/C12H19NO3/c1-3-8(2)12(15)16-7-13-9-4-10(13)6-11(14)5-9/h3,9-11,14H,4-7H2,1-2H3/b8-3+/t9-,10?,11?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OCN1[C@H]2CC1CC(C2)O |
| 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