2D structurePubChem CID 5468522
Identita
(+)-Bakuchiol
Neuvedené · C18H24O
01Identita
| Lazychem ID | LC-84608 |
|---|---|
| CAS RN | Neuvedené |
| PubChem CID | 5468522 |
| Molecular formula | C18H24O |
| Molecular weight | 256.4 g/mol |
| IUPAC name | 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol |
| InChIKey | LFYJSSARVMHQJB-QIXNEVBVSA-N |
02Štruktúra a stereochémia
2D structurePubChem CID 5468522
The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.
| Defined stereocentres | 1 |
|---|---|
| Ring count | 1 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C |
|---|---|
| InChI | Neuvedené |
03Stereochemistry
The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.
Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact 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.
04Stav v Indii
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Názvy a vzťahy
API a materské liečivo
Neuvedené
Názvy a vzťahy
06Zdroje
- S01PubChem CID 5468522
Structure and machine-readable chemical identifiers.