(5S)-5-hexyloxolan-2-one
PubChem CID: 7057904
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| Compound Synonyms | (5S)-5-hexyloxolan-2-one, (S)-gamma-Decalactone, 107797-27-3, (R)-.gamma.-decalactone, (5S)-5-hexyl-2-oxolanone, SCHEMBL9392299, IFYYFLINQYPWGJ-VIFPVBQESA-N, (S)-5-hexyldihydrofuran-2(3H)-one, DB-236139, A836936 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hexyloxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFYYFLINQYPWGJ-VIFPVBQESA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (5S)-5-hexyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2791624 |
| Inchi | InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1 |
| Smiles | CCCCCC[C@H]1CCC(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients