[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 162946972
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMMHYUSJYAJBDU-XTWPYSKKSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.205 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.998 |
| Compound Name | [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0228753999999993 |
| Inchi | InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asystasia Intrusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dillenia Pentagyna (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients