methyl (Z)-3-[5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl]prop-2-enoate
PubChem CID: 131751106
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC1)C1CCCC1 |
| Deep Smiles | CCCOC3C#CC=O)cccco5)/C=CC=O)OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of broad bean Vicia faba seedlings infected with Botrytis subspecies Wyerone epoxide is found in pulses and broad bean. |
| Scaffold Graph Node Level | OC(CCC1CO1)C1CCCO1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-[5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl]prop-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=C(C#CC1CO1)c1ccco1 |
| Inchi Key | FRIBCHAVILXSND-UITAMQMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Wyerone epoxide, Methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoic acid, wyerone epoxide |
| Esol Class | Soluble |
| Functional Groups | c/C=CC(=O)OC, cC(=O)C#CC1OC1C, coc |
| Compound Name | methyl (Z)-3-[5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl]prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O5/c1-3-12-14(20-12)8-6-11(16)13-7-4-10(19-13)5-9-15(17)18-2/h4-5,7,9,12,14H,3H2,1-2H3/b9-5- |
| Smiles | CCC1C(O1)C#CC(=O)C2=CC=C(O2)/C=C\C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoid fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all