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

C36H56F3NO4Si — CID 53465804

IUPACN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(41)33(42)31(40-34(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/h16-21,23-26,31-33,41-42H,5-15,22,27-28H2,1-4H3,(H,40,43)/t31-,32+,33-/m0/s1
InChIKeyXYYOEFKSUJMVSC-DSPMFFIESA-N
MW651.93 g/mol
LogP7.42
Rot. Bonds21

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

N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 53465804) has the molecular formula C36H56F3NO4Si and a molecular weight of 651.93 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID53465804
Molecular FormulaC36H56F3NO4Si
Molecular Weight651.93 g/mol
Exact Mass651.39
IUPAC NameN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(41)33(42)31(40-34(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/h16-21,23-26,31-33,41-42H,5-15,22,27-28H2,1-4H3,(H,40,43)/t31-,32+,33-/m0/s1
InChIKeyXYYOEFKSUJMVSC-DSPMFFIESA-N
XLogP7.42
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.93
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide (CID 53465804) is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide is CCCCCCCCCCCCCC[C@@H](O)[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,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XYYOEFKSUJMVSC-DSPMFFIESA-N. The full InChI is InChI=1S/C36H56F3NO4Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-32(41)33(42)31(40-34(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/h16-21,23-26,31-33,41-42H,5-15,22,27-28H2,1-4H3,(H,40,43)/t31-,32+,33-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 651.93 g/mol, XLogP of 7.42, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 53465804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).