3beta-Chlorodehydrocostuslactone
PubChem CID: 10659317
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| Compound Synonyms | 3beta-Chlorodehydrocostuslactone |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XVGIEOUYQLZGPH-PEDHHIEDSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 3beta-Chlorodehydrocostuslactone |
| Description | 3beta-chlorodehydrocostuslactone belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. 3beta-chlorodehydrocostuslactone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3beta-chlorodehydrocostuslactone can be found in sweet bay, which makes 3beta-chlorodehydrocostuslactone a potential biomarker for the consumption of this food product. |
| Exact Mass | 264.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.092 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.74 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)Cl)OC(=O)C2=C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H17ClO2 |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all