[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylpentanoate
PubChem CID: 162968090
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNDKUMUAOQFAGL-DUPGQFARSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.632 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.657 |
| Compound Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 297.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7888489999999997 |
| Inchi | InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3/t11-,12-,14-,16-/m0/s1 |
| Smiles | CC[C@H](C)[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1CCC2)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