[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate

C29H40O6Si — CID 10097939

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

[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10097939) has the molecular formula C29H40O6Si and a molecular weight of 512.72 g/mol. Its IUPAC name is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 10097939
• Molecular Formula: C29H40O6Si
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.26
• IUPAC Name: [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-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(-c2ccccc2)cc1
• InChI: InChI=1S/C29H40O6Si/c1-10-33-26(31)23(30)25(34-27(32)28(2,3)4)24(35-36(8,9)29(5,6)7)22-18-16-21(17-19-22)20-14-12-11-13-15-20/h11-19,24-25H,10H2,1-9H3/t24-,25?/m1/s1
• InChIKey: BYQISZFEGIBTNP-IKOFQBKESA-N
• XLogP: 6.51
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	6.51
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-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate (CID 10097939) is [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-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(-c2ccccc2)cc1.

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

The InChIKey is BYQISZFEGIBTNP-IKOFQBKESA-N. The full InChI is InChI=1S/C29H40O6Si/c1-10-33-26(31)23(30)25(34-27(32)28(2,3)4)24(35-36(8,9)29(5,6)7)22-18-16-21(17-19-22)20-14-12-11-13-15-20/h11-19,24-25H,10H2,1-9H3/t24-,25?/m1/s1.

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

[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 512.72 g/mol, XLogP of 6.51, 9 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-4-ethoxy-3,4-dioxo-1-(4-phenylphenyl)butan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10097939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).