2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate

C46H47F3N4O6SSi — CID 91496645

About 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate

2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate (PubChem CID 91496645) has the molecular formula C46H47F3N4O6SSi and a molecular weight of 869.05 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate.

Molecular Properties

• Compound Name: 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
• PubChem CID: 91496645
• Molecular Formula: C46H47F3N4O6SSi
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.29
• IUPAC Name: 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1F
• InChI: InChI=1S/C46H47F3N4O6SSi/c1-33(60-37-28-56-43(57-29-37)18-12-11-13-35-20-19-34(27-50)25-41(35)48)46(30-53-32-51-31-52-53,40-22-21-36(47)26-42(40)49)59-44(54)55-23-24-58-61(45(2,3)4,38-14-7-5-8-15-38)39-16-9-6-10-17-39/h5-22,25-26,31-33,37,43H,23-24,28-30H2,1-4H3/t33-,37?,43?,46-/m1/s1
• InChIKey: YAURWIUAFVMUAG-IOVOZCAWSA-N
• XLogP: 8.33
• TPSA: 117.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?

The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate (CID 91496645) is 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate.

What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?

The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1F.

What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?

The InChIKey is YAURWIUAFVMUAG-IOVOZCAWSA-N. The full InChI is InChI=1S/C46H47F3N4O6SSi/c1-33(60-37-28-56-43(57-29-37)18-12-11-13-35-20-19-34(27-50)25-41(35)48)46(30-53-32-51-31-52-53,40-22-21-36(47)26-42(40)49)59-44(54)55-23-24-58-61(45(2,3)4,38-14-7-5-8-15-38)39-16-9-6-10-17-39/h5-22,25-26,31-33,37,43H,23-24,28-30H2,1-4H3/t33-,37?,43?,46-/m1/s1.

What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?

2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate has a molecular weight of 869.05 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate is sourced from PubChem (CID 91496645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).