[(2R,3R)-2,3-dihydroxy-4-methylpentan-3-yl] 2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetate
PubChem CID: 162991113
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-2,3-dihydroxy-4-methylpentan-3-yl] 2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPFUORWOJTXNAK-QVHKTLOISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.503 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.123 |
| Compound Name | [(2R,3R)-2,3-dihydroxy-4-methylpentan-3-yl] 2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 285.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1016808 |
| Inchi | InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)20-14(18)9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(O)OC(=O)C[C@@H]1CCN2[C@@H]1CCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients