N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide

C36H55F3INO3Si — CID 134835094

About N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 134835094) has the molecular formula C36H55F3INO3Si and a molecular weight of 761.82 g/mol. Its IUPAC name is N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 134835094
• Molecular Formula: C36H55F3INO3Si
• Molecular Weight: 761.82 g/mol
• Exact Mass: 761.29
• IUPAC Name: N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CCCCCCCCCCCCCC[C@H](I)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C36H55F3INO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-31(40)33(42)32(41-34(43)36(37,38)39)28-44-45(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,42H,5-15,22,27-28H2,1-4H3,(H,41,43)/t31-,32-,33+/m0/s1
• InChIKey: XXHUBYZSXNLSSZ-XFCANUNOSA-N
• XLogP: 8.87
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.82
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide (CID 134835094) is N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@H](I)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F.

What is the InChIKey of N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is XXHUBYZSXNLSSZ-XFCANUNOSA-N. The full InChI is InChI=1S/C36H55F3INO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-31(40)33(42)32(41-34(43)36(37,38)39)28-44-45(35(2,3)4,29-23-18-16-19-24-29)30-25-20-17-21-26-30/h16-21,23-26,31-33,42H,5-15,22,27-28H2,1-4H3,(H,41,43)/t31-,32-,33+/m0/s1.

What are the key properties of N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 761.82 g/mol, XLogP of 8.87, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134835094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).