(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID: 11030843
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| Compound Synonyms | NFX-2, CHEBI:212922, (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C11H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJMRPSHNKKDPJZ-AEJSXWLSSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.251 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.385 |
| Compound Name | (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 200.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4716236 |
| Inchi | InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1 |
| Smiles | CCCCCC[C@@H]1[C@H]([C@@H](OC1=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients