tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane

C26H47BO4Si — CID 154585596

About tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane

tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane (PubChem CID 154585596) has the molecular formula C26H47BO4Si and a molecular weight of 462.56 g/mol. Its IUPAC name is tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
• PubChem CID: 154585596
• Molecular Formula: C26H47BO4Si
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.33
• IUPAC Name: tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
• SMILES: COc1ccc(CCC[C@H](CCCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C26H47BO4Si/c1-24(2,3)32(9,10)29-20-12-15-22(27-30-25(4,5)26(6,7)31-27)14-11-13-21-16-18-23(28-8)19-17-21/h16-19,22H,11-15,20H2,1-10H3/t22-/m1/s1
• InChIKey: JSHLTWXTOLEHPZ-JOCHJYFZSA-N
• XLogP: 7.28
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane (CID 154585596) is tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane is COc1ccc(CCC[C@H](CCCO[Si](C)(C)C(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?

The InChIKey is JSHLTWXTOLEHPZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H47BO4Si/c1-24(2,3)32(9,10)29-20-12-15-22(27-30-25(4,5)26(6,7)31-27)14-11-13-21-16-18-23(28-8)19-17-21/h16-19,22H,11-15,20H2,1-10H3/t22-/m1/s1.

What are the key properties of tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane?

tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane has a molecular weight of 462.56 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane is sourced from PubChem (CID 154585596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).