[(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane

C42H65N3O2Si2 — CID 139247493

About [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane

[(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane (PubChem CID 139247493) has the molecular formula C42H65N3O2Si2 and a molecular weight of 700.17 g/mol. Its IUPAC name is [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane.

Molecular Properties

• Compound Name: [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane
• PubChem CID: 139247493
• Molecular Formula: C42H65N3O2Si2
• Molecular Weight: 700.17 g/mol
• Exact Mass: 699.46
• IUPAC Name: [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane
• SMILES: CCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C42H65N3O2Si2/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(40(44-45-43)36-46-48(5,6)42(2,3)4)47-49(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34,40-41H,7-18,28,35-36H2,1-6H3/t40-,41+/m1/s1
• InChIKey: ANNHNJFCOWSIEA-ZFESHMOZSA-N
• XLogP: 11.22
• TPSA: 67.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.17
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane?

The IUPAC name of [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane (CID 139247493) is [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane.

What is the SMILES notation for [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane?

The canonical SMILES for [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane is CCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)N=[N+]=[N-].

What is the InChIKey of [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane?

The InChIKey is ANNHNJFCOWSIEA-ZFESHMOZSA-N. The full InChI is InChI=1S/C42H65N3O2Si2/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(40(44-45-43)36-46-48(5,6)42(2,3)4)47-49(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34,40-41H,7-18,28,35-36H2,1-6H3/t40-,41+/m1/s1.

What are the key properties of [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane?

[(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane has a molecular weight of 700.17 g/mol, XLogP of 11.22, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyoctadecan-3-yl]oxy-triphenylsilane is sourced from PubChem (CID 139247493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).