tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane

C29H45BO3Si — CID 154585580

About tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane

tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane (PubChem CID 154585580) has the molecular formula C29H45BO3Si and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane
• PubChem CID: 154585580
• Molecular Formula: C29H45BO3Si
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.32
• IUPAC Name: tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane
• SMILES: CC(C)C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H45BO3Si/c1-23(2)22-24(30-32-28(6,7)29(8,9)33-30)20-21-31-34(27(3,4)5,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3/t24-/m1/s1
• InChIKey: DIKYZKDANUFSOJ-XMMPIXPASA-N
• XLogP: 6.46
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane (CID 154585580) is tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane is CC(C)C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane?

The InChIKey is DIKYZKDANUFSOJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H45BO3Si/c1-23(2)22-24(30-32-28(6,7)29(8,9)33-30)20-21-31-34(27(3,4)5,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3/t24-/m1/s1.

What are the key properties of tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane?

tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane has a molecular weight of 480.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane is sourced from PubChem (CID 154585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).