Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester
PubChem CID: 545130
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| Compound Synonyms | Thellungianin G, Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester, [4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate, 97180-28-4, epoxypseudoisoeugenol-2-methylbutyrate, Epoxypseudobisoeugenyl-2-methylbutyrate, 2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate, 4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate, DTXSID10337854, CHEBI:174474, VXWVNVFBEJTTKA-UHFFFAOYSA-N, Epoxypseudoisoeugenol 2-methylbutanoate, epoxypseudoisoeugenol-2-methylbutanoate, 2-(1',2'-epoxy)-4-methoxyphenyl-2-methylbutyrate, 4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate, 4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC2)CC1 |
| Deep Smiles | CCCC=O)Occcccc6COC3C))))))OC))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenol esters |
| Description | Constituent of Pimpinella anisum (aniseed). Thellungianin G is found in anise. |
| Scaffold Graph Node Level | C1CCC(C2CO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-methoxy-2-(3-methyloxiran-2-yl)phenyl] 2-methylbutanoate |
| Class | Phenol esters |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2CO2)cc1 |
| Inchi Key | VXWVNVFBEJTTKA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate, 4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate, EPB, Epoxypseudobisoeugenyl-2-methylbutyrate, Epoxypseudoisoeugenol 2-methylbutanoate, epoxypseudoisoeugenol-2-methylbutyrate, Thellungianin G, 2-(1',2'-Epoxy)-4-methoxyphenyl-2-methylbutyrate, Epoxypseudoisoeugenol-2-methylbutyrate, 4-Methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoic acid, Thellungianin g, butanoic acid,2-methyl-,4-methoxy-2-(3-methyloxiranyl) phenyl ester |
| Esol Class | Soluble |
| Functional Groups | cC1OC1C, cOC, cOC(C)=O |
| Compound Name | Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3 |
| Smiles | CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol esters |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all