4-[(4R,5S,6R)-5-hydroxy-6-[(2S,3S)-2-hydroxy-3-methyl-5-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione
PubChem CID: 162990449
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(4R,5S,6R)-5-hydroxy-6-[(2S,3S)-2-hydroxy-3-methyl-5-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C15H21NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQITZCFWPFNJRU-MKBNDSBCSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.733 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.07 |
| Compound Name | 4-[(4R,5S,6R)-5-hydroxy-6-[(2S,3S)-2-hydroxy-3-methyl-5-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.132 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 327.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3405646 |
| Inchi | InChI=1S/C15H21NO7/c1-7-3-8(2)23-15(7,20)14-12(19)13(21-6-22-14)9-4-10(17)16-11(18)5-9/h7,9,12-14,19-20H,2-6H2,1H3,(H,16,17,18)/t7-,12-,13+,14+,15-/m0/s1 |
| Smiles | C[C@H]1CC(=C)O[C@@]1([C@H]2[C@H]([C@H](OCO2)C3CC(=O)NC(=O)C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Elephantiasis (Plant) Rel Props:Source_db:cmaup_ingredients