N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

C21H32F3NO4Si — CID 10694733

IUPACN-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H32F3NO4Si/c1-14-18(27-13-15-10-8-7-9-11-15)16(25-19(26)21(22,23)24)12-17(28-14)29-30(5,6)20(2,3)4/h7-11,14,16-18H,12-13H2,1-6H3,(H,25,26)/t14-,16-,17+,18-/m0/s1
InChIKeyCGJGLJFNUUXEIC-OWLYRPNTSA-N
MW447.57 g/mol
LogP4.78
Rot. Bonds6

About N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 10694733) has the molecular formula C21H32F3NO4Si and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID10694733
Molecular FormulaC21H32F3NO4Si
Molecular Weight447.57 g/mol
Exact Mass447.21
IUPAC NameN-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H32F3NO4Si/c1-14-18(27-13-15-10-8-7-9-11-15)16(25-19(26)21(22,23)24)12-17(28-14)29-30(5,6)20(2,3)4/h7-11,14,16-18H,12-13H2,1-6H3,(H,25,26)/t14-,16-,17+,18-/m0/s1
InChIKeyCGJGLJFNUUXEIC-OWLYRPNTSA-N
XLogP4.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6617426
Bn-FucNAc
CID 156582324
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134856810
2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide
CID 135018708
[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019005
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044
alpha-d-Glucopyranoside, phenylmethyl 2-(acetylamino)-2,6-dideoxy-6-fluoro-3,4-bis-O-(phenylmethyl)-
CID 14017608
TfaNH(-3d)[TfaNH(-4d)]2,6-deoxy-L-lyxHex(a)-O-Bn
CID 14732920
2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 15907800
2,2,2-trifluoro-N-[5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 21260926
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 57202441

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide (CID 10694733) is N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CGJGLJFNUUXEIC-OWLYRPNTSA-N. The full InChI is InChI=1S/C21H32F3NO4Si/c1-14-18(27-13-15-10-8-7-9-11-15)16(25-19(26)21(22,23)24)12-17(28-14)29-30(5,6)20(2,3)4/h7-11,14,16-18H,12-13H2,1-6H3,(H,25,26)/t14-,16-,17+,18-/m0/s1.
What are the key properties of N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 447.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10694733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).