[(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate

C41H59N3O4Si — CID 24807858

About [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate

[(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate (PubChem CID 24807858) has the molecular formula C41H59N3O4Si and a molecular weight of 686.03 g/mol. Its IUPAC name is [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate
• PubChem CID: 24807858
• Molecular Formula: C41H59N3O4Si
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.43
• IUPAC Name: [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate
• SMILES: CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C41H59N3O4Si/c1-5-6-7-8-9-10-11-12-13-14-15-25-32-38(48-40(46)34-26-19-16-20-27-34)39(45)37(43-44-42)33-47-49(41(2,3)4,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,37-39,45H,5-15,25,32-33H2,1-4H3/t37-,38+,39-/m0/s1
• InChIKey: HDEQHAUVRXRFDM-PQRPKFJBSA-N
• XLogP: 9.92
• TPSA: 104.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate?

The IUPAC name of [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate (CID 24807858) is [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate?

The canonical SMILES for [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate is CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].

What is the InChIKey of [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate?

The InChIKey is HDEQHAUVRXRFDM-PQRPKFJBSA-N. The full InChI is InChI=1S/C41H59N3O4Si/c1-5-6-7-8-9-10-11-12-13-14-15-25-32-38(48-40(46)34-26-19-16-20-27-34)39(45)37(43-44-42)33-47-49(41(2,3)4,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,37-39,45H,5-15,25,32-33H2,1-4H3/t37-,38+,39-/m0/s1.

What are the key properties of [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate?

[(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate has a molecular weight of 686.03 g/mol, XLogP of 9.92, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadecan-4-yl] benzoate is sourced from PubChem (CID 24807858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).