(E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol

C34H53N3O2Si — CID 71619945

About (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol

(E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol (PubChem CID 71619945) has the molecular formula C34H53N3O2Si and a molecular weight of 563.90 g/mol. Its IUPAC name is (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol.

Molecular Properties

• Compound Name: (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol
• PubChem CID: 71619945
• Molecular Formula: C34H53N3O2Si
• Molecular Weight: 563.90 g/mol
• Exact Mass: 563.39
• IUPAC Name: (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
• InChI: InChI=1S/C34H53N3O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(38)32(36-37-35)29-39-40(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,38H,5-16,29H2,1-4H3/b28-23+/t32-,33+/m0/s1
• InChIKey: CHGCZMUEJJIXQA-OTODTCPZSA-N
• XLogP: 8.86
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.90
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
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 (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?

The IUPAC name of (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol (CID 71619945) is (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol.

What is the SMILES notation for (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?

The canonical SMILES for (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].

What is the InChIKey of (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?

The InChIKey is CHGCZMUEJJIXQA-OTODTCPZSA-N. The full InChI is InChI=1S/C34H53N3O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(38)32(36-37-35)29-39-40(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,38H,5-16,29H2,1-4H3/b28-23+/t32-,33+/m0/s1.

What are the key properties of (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?

(E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol has a molecular weight of 563.90 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R)-2-azido-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol is sourced from PubChem (CID 71619945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).