2-(4-Methoxyphenyl)-3-methyloxirane
PubChem CID: 148535
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| Compound Synonyms | 2-(4-Methoxyphenyl)-3-methyloxirane, 51410-46-9, Epoxyanethole, Anethole 1,2-oxide, rac-(2R,3R)-2-(4-methoxyphenyl)-3-methyloxirane, trans, 50618-02-5, Anetholoxyd, Oxirane, 2-(4-methoxyphenyl)-3-methyl-, SCHEMBL4622004, DTXSID40965725, CHEBI:180395, AKOS000146850, AKOS016903544, 2-(4-Methoxyphenyl)-3-methyl-Oxirane, CS-0283008, EN300-81923, Z278165290 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC2)CC1 |
| Deep Smiles | COcccccc6))COC3C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenol ethers |
| Description | Constituent of fennel Foeniculum vulgare. Epoxyanethole is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CO2)CC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methoxyphenyl)-3-methyloxirane |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Anisoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccc(C2CO2)cc1 |
| Inchi Key | YUWWNQUBHDXKMT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-(4-Methoxyphenyl)-3-methyl-oxirane, 2-(4-Methoxyphenyl)-3-methyloxirane, Anethole 1,2-oxide, Dihydrolipoic acid methyl ester, Epoxyanethole, Oxirane, 2-(4-methoxyphenyl)-3-methyl-, threo-epoxyanethole |
| Esol Class | Soluble |
| Functional Groups | cC1OC1C, cOC |
| Compound Name | 2-(4-Methoxyphenyl)-3-methyloxirane |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3 |
| Smiles | CC1C(O1)C2=CC=C(C=C2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163