(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
PubChem CID: 11830646
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| Compound Synonyms | cis-Theaspirone, EINECS 278-775-1, 77841-36-2, cis-(1)-2,6,10,10-Tetramethyl-1-oxaspiro(4,5)dec-6-en-8-one, (2r,5s)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one, AXQMCYYCOKLZPP-ZWNOBZJWSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXQMCYYCOKLZPP-ZWNOBZJWSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.288 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.395 |
| Compound Name | (2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2717661999999996 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3/t10-,13-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients