(-)-2,6,6-Trimethyl-2(R)-vinyltetrahydropyran-5-one
PubChem CID: 101607907
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| Compound Synonyms | Q63391926, (-)-2,6,6-TRIMETHYL-2(R)-VINYLTETRAHYDROPYRAN-5-ONE |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-ethenyl-2,2,6-trimethyloxan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATQPZCOAQSYTPR-JTQLQIEISA-N |
| Fcsp3 | 0.7 |
| Logs | -2.046 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.556 |
| Compound Name | (-)-2,6,6-Trimethyl-2(R)-vinyltetrahydropyran-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7242632 |
| Inchi | InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3/t10-/m0/s1 |
| Smiles | C[C@@]1(CCC(=O)C(O1)(C)C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients