Oxacyclotetradecan-2-one
PubChem CID: 15596
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| Compound Synonyms | OXACYCLOTETRADECAN-2-ONE, cyclotridecanolide, 1725-04-8, Tridecanolide, tridecanolactone, 1-OXACYCLOTETRADECAN-2-ONE, 13-tridecanolide, 1,13-Tridecanolide, UNII-Y9JR19NHXS, Y9JR19NHXS, tridecano-13-lactone, Tridecanoic acid, 13-hydroxy-, .mu.-lactone, DTXSID9061916, SCHEMBL546665, DTXCID2035510, CHEBI:195942, STL560822, AKOS000623113, Q27294407, Tridecanoic acid, 13-hydroxy-, laquo Muraquo -lactone, Tridecanoic acid, 13-hydroxy-, laquo muraquo-lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCCCCO%14 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Macrolides and analogues |
| Description | Constituent of blackberries (Rubus species) and Angelica archangelica (angelica). Oxacyclotetradecan-2-one is found in fats and oils, fruits, and green vegetables. |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oxacyclotetradecan-2-one |
| Class | Macrolides and analogues |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCCCO1 |
| Inchi Key | IUDIJIVSWGWJNV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1-Oxacyclotetradecan-2-one, 1,13-Tridecanolide, 13-tridecanolide, Tridecano-13-lactone, Tridecanoic acid, 13-hydroxy-, .mu.-lactone, Tridecanoic acid, 13-hydroxy-, «, mu», -lactone, Tridecanoic acid, 13-hydroxy-, laquo muraquo -lactone, Tridecanolactone, Tridecanolide, 13-Tridecanolide, tridecano-13-Lactone, 13-tridecanolide, tridecanolide |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Oxacyclotetradecan-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 212.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 |
| Smiles | C1CCCCCCOC(=O)CCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Macrolides and analogues |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279