Methyl threo-9,10-Dihydroxyoctadecanoate
PubChem CID: 10980439
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| Compound Synonyms | HY-W658339A, Methyl threo-9,10-Dihydroxyoctadecanoate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (9R,10R)-9,10-dihydroxyoctadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C19H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RITHLQKJQSKUAO-QZTJIDSGSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -5.332 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.607 |
| Compound Name | Methyl threo-9,10-Dihydroxyoctadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.635355799999999 |
| Inchi | InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18-/m1/s1 |
| Smiles | CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)OC)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients