4,5-Dihydro-8,9-dehydrotheaspirone
PubChem CID: 157009939
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| Compound Synonyms | 4,5-Dihydro-8,9-dehydrotheaspirone |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | VPOZXWNCEHPJQK-LLTODGECSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | 4,5-Dihydro-8,9-dehydrotheaspirone |
| Description | 4,5-dihydro-8,9-dehydrotheaspirone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4,5-dihydro-8,9-dehydrotheaspirone can be found in sunflower, which makes 4,5-dihydro-8,9-dehydrotheaspirone a potential biomarker for the consumption of this food product. |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1 |
| Smiles | C[C@H]1CC(=O)CC(C12CC=C(O2)C)(C)C |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H20O2 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all