N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide

C36H54F3NO6SSi — CID 53465805

About N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 53465805) has the molecular formula C36H54F3NO6SSi and a molecular weight of 713.98 g/mol. Its IUPAC name is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 53465805
• Molecular Formula: C36H54F3NO6SSi
• Molecular Weight: 713.98 g/mol
• Exact Mass: 713.34
• IUPAC Name: N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
• SMILES: CCCCCCCCCCCCCC[C@H]1OS(=O)(=O)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C36H54F3NO6SSi/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32-33(46-47(42,43)45-32)31(40-34(41)36(37,38)39)28-44-48(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33H,5-15,22,27-28H2,1-4H3,(H,40,41)/t31-,32+,33-/m0/s1
• InChIKey: GYIUYCQRTPQYHV-DSPMFFIESA-N
• XLogP: 7.73
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.98
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide (CID 53465805) is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@H]1OS(=O)(=O)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.

What is the InChIKey of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is GYIUYCQRTPQYHV-DSPMFFIESA-N. The full InChI is InChI=1S/C36H54F3NO6SSi/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32-33(46-47(42,43)45-32)31(40-34(41)36(37,38)39)28-44-48(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33H,5-15,22,27-28H2,1-4H3,(H,40,41)/t31-,32+,33-/m0/s1.

What are the key properties of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide?

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 713.98 g/mol, XLogP of 7.73, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dioxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 53465805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).