(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
PubChem CID: 5381212
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| Compound Synonyms | NSC113091, NSC-113091 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CIGIQOGMEIBBRJ-RMKNXTFCSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | Dihydroparthenolide |
| Heavy Atom Count | 18.0 |
| Compound Name | (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one |
| Kingdom | Organic compounds |
| Description | Dihydroparthenolide is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dihydroparthenolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroparthenolide can be found in sweet bay, which makes dihydroparthenolide a potential biomarker for the consumption of this food product. |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Lactones |
| Inchi | InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+ |
| Smiles | CC1C2C/C(=C/CCCC3(C(C2OC1=O)O3)C)/C |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Gamma butyrolactones |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all