[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 10685701
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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 | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRVKSRGLONTBPX-JUFZMCDQSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.237 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.716 |
| Compound Name | [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 301.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3062241999999995 |
| Inchi | InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1 |
| Smiles | C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients