methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate
PubChem CID: 162871474
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C11H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAZKVHTZNPAXBQ-AVPPRXQKSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.785 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.046 |
| Compound Name | methyl (2S)-2-[(2R,4R)-4-ethyl-2-methyl-5-oxooxolan-2-yl]-2-hydroxypropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5202119999999997 |
| Inchi | InChI=1S/C11H18O5/c1-5-7-6-10(2,16-8(7)12)11(3,14)9(13)15-4/h7,14H,5-6H2,1-4H3/t7-,10-,11-/m1/s1 |
| Smiles | CC[C@@H]1C[C@](OC1=O)(C)[C@@](C)(C(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients