Oxacyclooctadecan-2-one
PubChem CID: 3639916
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| Compound Synonyms | oxacyclooctadecan-2-one, 17-heptadecanolide, heptadecanolide, Cycloheptadecanolide, 1,17-Heptadecanolide, 1-Oxa-2-cyclo-octadecanone, SCHEMBL3092681, FXQOOHFUXNQCKQ-UHFFFAOYSA-N, STL564663, AKOS030488100, 5637-97-8, Heptadecanoic acid, 17-hydroxy-, .pi.-lactone, Q67879570 |
|---|---|
| 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 | CC1CCCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCCCCCCCCO%18 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oxacyclooctadecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H32O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCCCCCCCO1 |
| Inchi Key | FXQOOHFUXNQCKQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 17-heptadecanolide, heptadecanolide |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Oxacyclooctadecan-2-one |
| Exact Mass | 268.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2 |
| Smiles | C1CCCCCCCCOC(=O)CCCCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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