(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 |
| Heavy Atom Count | 18.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Lactones |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Gamma butyrolactones |
| Molecular Formula | C15H22O3 |
| Inchi Key | CIGIQOGMEIBBRJ-RMKNXTFCSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | Dihydroparthenolide |
| Compound Name | (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one |
| Kingdom | Organic compounds |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Gamma butyrolactones |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all