Encecalin
PubChem CID: 114703
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| Compound Synonyms | Encecalin, 20628-09-5, 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone, Encecalin (methyleupatoriochromene), CHEBI:4789, Ketone, 7-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl methyl, 1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one, 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone, Encecalin, NSC 603929, 1-(7-methoxy-2,2-dimethyl-2h-chromen-6-yl)ethanone, AC1L3FTK, AC1Q5GA2, NSC 603929, 6-acetyl-7-methoxy-2,2-dimethylchromene, CHEMBL451983, MEGxp0_001567, SCHEMBL4310132, ACon1_002222, DTXSID90942824, WXVLCNREBFDEKS-UHFFFAOYSA-N, HY-N3805, NSC603929, AKOS032948499, FS-9538, NSC-603929, DA-52889, CS-0024253, C09005, 1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone, Q27106480, 1-(7-Methoxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone, 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone, 1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10C=O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O3 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXVLCNREBFDEKS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.911 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.303 |
| Synonyms | encecalin, encecalin (methyleupatoriochromene), encecaline |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | Encecalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| 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 |
| Esol | -2.9843062705882355 |
| Inchi | InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
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