(3'R,5R,8aS)-3'-methoxyspiro[6,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyridine-5,5'-cyclohexene]-3-one
PubChem CID: 163046401
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| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3'R,5R,8aS)-3'-methoxyspiro[6,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyridine-5,5'-cyclohexene]-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C14H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIKZSHPQUJKBQV-UHIISALHSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -1.94 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.0 |
| Compound Name | (3'R,5R,8aS)-3'-methoxyspiro[6,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyridine-5,5'-cyclohexene]-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 249.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5213219999999998 |
| Inchi | InChI=1S/C14H19NO3/c1-17-11-3-2-5-14(8-11)12-7-13(16)18-9-10(12)4-6-15-14/h2-3,7,10-11,15H,4-6,8-9H2,1H3/t10-,11+,14-/m1/s1 |
| Smiles | CO[C@@H]1C[C@]2(CC=C1)C3=CC(=O)OC[C@H]3CCN2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients