N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide

C14H26Cl3NO7Si — CID 69399940

IUPACN-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
SMILESCCCC[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H26Cl3NO7Si/c1-4-5-6-26(2,3)25-12-13(23,18-11(22)14(15,16)17)10(21)9(20)8(7-19)24-12/h8-10,12,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10+,12+,13-/m1/s1
InChIKeyQQVNOFZZTSUTPP-SFBVEUQXSA-N
MW454.81 g/mol
LogP0.62
Rot. Bonds7

About N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide

N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide (PubChem CID 69399940) has the molecular formula C14H26Cl3NO7Si and a molecular weight of 454.81 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
PubChem CID69399940
Molecular FormulaC14H26Cl3NO7Si
Molecular Weight454.81 g/mol
Exact Mass453.05
IUPAC NameN-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
SMILESCCCC[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H26Cl3NO7Si/c1-4-5-6-26(2,3)25-12-13(23,18-11(22)14(15,16)17)10(21)9(20)8(7-19)24-12/h8-10,12,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10+,12+,13-/m1/s1
InChIKeyQQVNOFZZTSUTPP-SFBVEUQXSA-N
XLogP0.62
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide (CID 69399940) is N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide is CCCC[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is QQVNOFZZTSUTPP-SFBVEUQXSA-N. The full InChI is InChI=1S/C14H26Cl3NO7Si/c1-4-5-6-26(2,3)25-12-13(23,18-11(22)14(15,16)17)10(21)9(20)8(7-19)24-12/h8-10,12,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10+,12+,13-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 454.81 g/mol, XLogP of 0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6R)-2-[butyl(dimethyl)silyl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 69399940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).