2D structurePubChem CID 54689800
Identidad
Coumafuryl
CAS 117-52-2 · C17H14O5
01Identidad
| Lazychem ID | LC-100867 |
|---|---|
| CAS RN | 117-52-2 |
| PubChem CID | 54689800 |
| Molecular formula | C17H14O5 |
| Molecular weight | 298.29 g/mol |
| IUPAC name | 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one |
| InChIKey | JFIXKFSJCQNGEK-UHFFFAOYSA-N |
02Estructura y estereoquímica
2D structurePubChem CID 54689800
The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.
| Defined stereocentres | 0 |
|---|---|
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O |
|---|---|
| InChI | No indicado |
03Stereochemistry
The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.
Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
1 recordThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Estado en India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nombres y relaciones
API y fármaco de origen
No indicado
Nombres y relaciones
- COUMAFURYL
- 117-52-2
- Ratafin
- Krumkil
- Tomarin
- Lurat
- Mouse blues
- Kill-Ko Rat
- Cumafuryl
- Caswell No. 005
- 3-(1-Furyl-3-acetylethyl)-4-hydroxycoumarin
- 3-(alpha-Acetonylfurfuryl)-4-hydroxycoumarin
06Fuentes
- S01PubChem CID 54689800
Structure and machine-readable chemical identifiers.