[(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane

C55H71N3O4Si — CID 72736803

About [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane

[(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane (PubChem CID 72736803) has the molecular formula C55H71N3O4Si and a molecular weight of 866.28 g/mol. Its IUPAC name is [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane
• PubChem CID: 72736803
• Molecular Formula: C55H71N3O4Si
• Molecular Weight: 866.28 g/mol
• Exact Mass: 865.52
• IUPAC Name: [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane
• SMILES: CCCCCCCCCCC/C=C\[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C55H71N3O4Si/c1-5-6-7-8-9-10-11-12-13-14-30-41-52(59-42-46-31-20-15-21-32-46)54(61-44-48-35-24-17-25-36-48)53(60-43-47-33-22-16-23-34-47)51(57-58-56)45-62-63(55(2,3)4,49-37-26-18-27-38-49)50-39-28-19-29-40-50/h15-41,51-54H,5-14,42-45H2,1-4H3/b41-30-/t51-,52+,53-,54+/m0/s1
• InChIKey: ZYQBHIASZXHWOX-CNFSZWOSSA-N
• XLogP: 13.48
• TPSA: 85.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.28
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
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 [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane?

The IUPAC name of [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane (CID 72736803) is [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane.

What is the SMILES notation for [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane?

The canonical SMILES for [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane is CCCCCCCCCCC/C=C\[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].

What is the InChIKey of [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane?

The InChIKey is ZYQBHIASZXHWOX-CNFSZWOSSA-N. The full InChI is InChI=1S/C55H71N3O4Si/c1-5-6-7-8-9-10-11-12-13-14-30-41-52(59-42-46-31-20-15-21-32-46)54(61-44-48-35-24-17-25-36-48)53(60-43-47-33-22-16-23-34-47)51(57-58-56)45-62-63(55(2,3)4,49-37-26-18-27-38-49)50-39-28-19-29-40-50/h15-41,51-54H,5-14,42-45H2,1-4H3/b41-30-/t51-,52+,53-,54+/m0/s1.

What are the key properties of [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane?

[(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane has a molecular weight of 866.28 g/mol, XLogP of 13.48, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 72736803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).