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

C36H56Cl3NO4Si — CID 11216203

IUPACN-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C36H56Cl3NO4Si/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-/m1/s1
InChIKeyZWXQROIBFFWXEL-WRVRXEDSSA-N
MW701.29 g/mol
LogP8.23
Rot. Bonds21

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

N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide (PubChem CID 11216203) has the molecular formula C36H56Cl3NO4Si and a molecular weight of 701.29 g/mol. Its IUPAC name is N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide
PubChem CID11216203
Molecular FormulaC36H56Cl3NO4Si
Molecular Weight701.29 g/mol
Exact Mass699.30
IUPAC NameN-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C36H56Cl3NO4Si/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-/m1/s1
InChIKeyZWXQROIBFFWXEL-WRVRXEDSSA-N
XLogP8.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.29
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide (CID 11216203) is N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide is CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide?
The InChIKey is ZWXQROIBFFWXEL-WRVRXEDSSA-N. The full InChI is InChI=1S/C36H56Cl3NO4Si/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-/m1/s1.
What are the key properties of N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide?
N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide has a molecular weight of 701.29 g/mol, XLogP of 8.23, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 11216203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).