tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane

C32H52O3Si3 — CID 45258202

About tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane

tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane (PubChem CID 45258202) has the molecular formula C32H52O3Si3 and a molecular weight of 569.02 g/mol. Its IUPAC name is tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane
• PubChem CID: 45258202
• Molecular Formula: C32H52O3Si3
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.32
• IUPAC Name: tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane
• SMILES: C#C[C@@H](C[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H52O3Si3/c1-14-27(34-37(12,13)30(2,3)4)25-32(8,35-36(9,10)11)26-33-38(31(5,6)7,28-21-17-15-18-22-28)29-23-19-16-20-24-29/h1,15-24,27H,25-26H2,2-13H3/t27-,32-/m0/s1
• InChIKey: JGBQDWMCNRCCFG-UCGGBYDDSA-N
• XLogP: 7.59
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane (CID 45258202) is tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane is C#C[C@@H](C[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane?

The InChIKey is JGBQDWMCNRCCFG-UCGGBYDDSA-N. The full InChI is InChI=1S/C32H52O3Si3/c1-14-27(34-37(12,13)30(2,3)4)25-32(8,35-36(9,10)11)26-33-38(31(5,6)7,28-21-17-15-18-22-28)29-23-19-16-20-24-29/h1,15-24,27H,25-26H2,2-13H3/t27-,32-/m0/s1.

What are the key properties of tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane?

tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane has a molecular weight of 569.02 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-trimethylsilyloxyhex-5-ynoxy]-diphenylsilane is sourced from PubChem (CID 45258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).