N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide

C36H55Cl2NO3Si — CID 134163481

About N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide

N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide (PubChem CID 134163481) has the molecular formula C36H55Cl2NO3Si and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide
• PubChem CID: 134163481
• Molecular Formula: C36H55Cl2NO3Si
• Molecular Weight: 648.83 g/mol
• Exact Mass: 647.33
• IUPAC Name: N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C36H55Cl2NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(32(29-40)39-35(41)34(37)38)42-43(36(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-34,40H,5-16,29H2,1-4H3,(H,39,41)/b28-23+/t32-,33+/m0/s1
• InChIKey: JPMVIZYEBIYHGG-OTODTCPZSA-N
• XLogP: 8.47
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	8.47
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide?

The IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide (CID 134163481) is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide.

What is the SMILES notation for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide?

The canonical SMILES for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)C(Cl)Cl.

What is the InChIKey of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide?

The InChIKey is JPMVIZYEBIYHGG-OTODTCPZSA-N. The full InChI is InChI=1S/C36H55Cl2NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(32(29-40)39-35(41)34(37)38)42-43(36(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-34,40H,5-16,29H2,1-4H3,(H,39,41)/b28-23+/t32-,33+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide?

N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide has a molecular weight of 648.83 g/mol, XLogP of 8.47, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 134163481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).