2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID: 12045806
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| Compound Synonyms | 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene, CHEBI:169717, (2E)-2-(THIOPHEN-2-YLMETHYLIDENE)-1,6-DIOXASPIRO[4.4]NON-3-ENE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3(CCCC3)C2)C1 |
| Deep Smiles | CCOCC5)C=C/C=Cccccs5))))))/O5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Chrysanthemum coronarium (chop-suey greens). 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CSC(CC2CCC3(CCCO3)O2)C1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O2S |
| Scaffold Graph Node Bond Level | C1=CC2(CCCO2)OC1=Cc1cccs1 |
| Inchi Key | LLZQYUSTIRVCPF-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-[(z)2-thienylmethylene]-1,6-dioxaspiro[4,4]non-3-ene |
| Substituent Name | Heteroaromatic compound, Thiophene, Oxolane, Dihydrofuran, Oxacycle, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C1C=CC(C)(OC)O1, csc |
| Compound Name | 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene |
| Kingdom | Organic compounds |
| Exact Mass | 220.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.056 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+ |
| Smiles | C1CC2(C=C/C(=C\C3=CC=CS3)/O2)OC1 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketals |
- 1. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:ISBN:9788185042145