N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide

C37H54F3NO3Si — CID 11093495

About N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide

N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 11093495) has the molecular formula C37H54F3NO3Si and a molecular weight of 645.92 g/mol. Its IUPAC name is N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 11093495
• Molecular Formula: C37H54F3NO3Si
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.38
• IUPAC Name: N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide
• SMILES: CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)C(F)(F)F
• InChI: InChI=1S/C37H54F3NO3Si/c1-6-7-8-9-10-11-15-22-30(2)23-16-12-21-28-34(33(29-42)41-35(43)37(38,39)40)44-45(36(3,4)5,31-24-17-13-18-25-31)32-26-19-14-20-27-32/h13-14,17-21,23-28,33-34,42H,6-12,15-16,22,29H2,1-5H3,(H,41,43)/b28-21+,30-23+/t33-,34+/m0/s1
• InChIKey: FBKSPOLXQLNPSK-QSRLYNHCSA-N
• XLogP: 8.39
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	8.39
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide (CID 11093495) is N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)C(F)(F)F.

What is the InChIKey of N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is FBKSPOLXQLNPSK-QSRLYNHCSA-N. The full InChI is InChI=1S/C37H54F3NO3Si/c1-6-7-8-9-10-11-15-22-30(2)23-16-12-21-28-34(33(29-42)41-35(43)37(38,39)40)44-45(36(3,4)5,31-24-17-13-18-25-31)32-26-19-14-20-27-32/h13-14,17-21,23-28,33-34,42H,6-12,15-16,22,29H2,1-5H3,(H,41,43)/b28-21+,30-23+/t33-,34+/m0/s1.

What are the key properties of N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 645.92 g/mol, XLogP of 8.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11093495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).