3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde

C₂₂H₂₈O₂Si — CID 123567881

About 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde

3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde (PubChem CID 123567881) has the molecular formula C₂₂H₂₈O₂Si and a molecular weight of 352.55 g/mol. Its IUPAC name is 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde
• PubChem CID: 123567881
• Molecular Formula: C₂₂H₂₈O₂Si
• Molecular Weight: 352.55 g/mol
• Exact Mass: 352.19
• IUPAC Name: 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde
• SMILES: Cc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1-c1cccc(C=O)c1)CC2
• InChI: InChI=1S/C22H28O2Si/c1-15-12-20(24-25(5,6)22(2,3)4)18-10-11-19(18)21(15)17-9-7-8-16(13-17)14-23/h7-9,12-14H,10-11H2,1-6H3
• InChIKey: BYLVAPRETZDFGA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?

The IUPAC name of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde (CID 123567881) is 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde.

What is the SMILES notation for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?

The canonical SMILES for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde is Cc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1-c1cccc(C=O)c1)CC2.

What is the InChIKey of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?

The InChIKey is BYLVAPRETZDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2Si/c1-15-12-20(24-25(5,6)22(2,3)4)18-10-11-19(18)21(15)17-9-7-8-16(13-17)14-23/h7-9,12-14H,10-11H2,1-6H3.

What are the key properties of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?

3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde has a molecular weight of 352.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde is sourced from PubChem (CID 123567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123567881 — identifiers, structure, computed properties (public domain)

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