(5S,6R)-5,6-dihydro-3,5,6-trimethylpyran-2-one
PubChem CID: 102179836
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| Compound Synonyms | (5S,6R)-5,6-dihydro-3,5,6-trimethylpyran-2-one, (2R,3S)-2,3,5-trimethyl-2,3-dihydropyran-6-one, CHEBI:200894 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2,3,5-trimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C8H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUFFREMNRZLSLX-CAHLUQPWSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.827 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.218 |
| Compound Name | (5S,6R)-5,6-dihydro-3,5,6-trimethylpyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8557283999999998 |
| Inchi | InChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h4-5,7H,1-3H3/t5-,7+/m0/s1 |
| Smiles | C[C@H]1C=C(C(=O)O[C@@H]1C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients