[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate

C23H35ClO6Si — CID 10479867

About [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate

[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10479867) has the molecular formula C23H35ClO6Si and a molecular weight of 471.07 g/mol. Its IUPAC name is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 10479867
• Molecular Formula: C23H35ClO6Si
• Molecular Weight: 471.07 g/mol
• Exact Mass: 470.19
• IUPAC Name: [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(=O)C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H35ClO6Si/c1-10-28-20(26)17(25)19(29-21(27)22(2,3)4)18(15-11-13-16(24)14-12-15)30-31(8,9)23(5,6)7/h11-14,18-19H,10H2,1-9H3/t18-,19?/m1/s1
• InChIKey: ZSGBKVUCKXLJGB-MRTLOADZSA-N
• XLogP: 5.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate (CID 10479867) is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate is CCOC(=O)C(=O)C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.

What is the InChIKey of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate?

The InChIKey is ZSGBKVUCKXLJGB-MRTLOADZSA-N. The full InChI is InChI=1S/C23H35ClO6Si/c1-10-28-20(26)17(25)19(29-21(27)22(2,3)4)18(15-11-13-16(24)14-12-15)30-31(8,9)23(5,6)7/h11-14,18-19H,10H2,1-9H3/t18-,19?/m1/s1.

What are the key properties of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate?

[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 471.07 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)-4-ethoxy-3,4-dioxobutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10479867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).