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

C36H54F3NO3Si — CID 53465867

IUPACN-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H54F3NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(41)32(40-34(42)36(37,38)39)29-43-44(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,41H,5-16,29H2,1-4H3,(H,40,42)/b28-23+/t32-,33+/m0/s1
InChIKeyYAVIXGJDKRAYNF-OTODTCPZSA-N
MW633.91 g/mol
LogP8.23
Rot. Bonds20

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

N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 53465867) has the molecular formula C36H54F3NO3Si and a molecular weight of 633.91 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide
PubChem CID53465867
Molecular FormulaC36H54F3NO3Si
Molecular Weight633.91 g/mol
Exact Mass633.38
IUPAC NameN-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H54F3NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(41)32(40-34(42)36(37,38)39)29-43-44(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,41H,5-16,29H2,1-4H3,(H,40,42)/b28-23+/t32-,33+/m0/s1
InChIKeyYAVIXGJDKRAYNF-OTODTCPZSA-N
XLogP8.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.91
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl (E,2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 101737747
N-[(2S,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 134834978
N-[(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-iodooctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 134835094
1-O-tert-Butyldiphenylsilyl-2-N-trifluoroacetyl-phytosphingosine
CID 53465804
N-[(E,2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadec-3-en-2-yl]-2,2,2-trifluoroacetamide
CID 90339226
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 90339229
N-[1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxypentan-2-yl]-2,2,2-trifluoroacetamide
CID 123983134
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 142693411
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxypentan-2-yl]-2,2,2-trifluoroacetamide
CID 148709292
N-[(3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173696103
N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173712296
N-[(3S)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
CID 173723342

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide (CID 53465867) is N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCC/C=C/[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-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YAVIXGJDKRAYNF-OTODTCPZSA-N. The full InChI is InChI=1S/C36H54F3NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(41)32(40-34(42)36(37,38)39)29-43-44(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,41H,5-16,29H2,1-4H3,(H,40,42)/b28-23+/t32-,33+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide?
N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 633.91 g/mol, XLogP of 8.23, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 53465867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).