[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylpentanoate
PubChem CID: 162914504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-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 | -0.1 |
| Molecular Formula | C16H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEACDFMOGUTDGW-LQLLHXFESA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.334 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.57 |
| Compound Name | [(7R,8R)-7-hydroxy-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 | 313.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 313.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2706427999999996 |
| Inchi | InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1 |
| Smiles | CC[C@H](C)[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)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 Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients