[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate

C21H32FN3O5Si — CID 20753307

IUPAC[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32FN3O5Si/c1-14(26)27-13-16-18(30-31(5,6)21(2,3)4)19(17(24-25-23)20(22)29-16)28-12-15-10-8-7-9-11-15/h7-11,16-20H,12-13H2,1-6H3/t16-,17?,18-,19-,20-/m1/s1
InChIKeyITVFTBLUOQRKSN-HRCBOCMUSA-N
MW453.59 g/mol
LogP4.90
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 20753307) has the molecular formula C21H32FN3O5Si and a molecular weight of 453.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID20753307
Molecular FormulaC21H32FN3O5Si
Molecular Weight453.59 g/mol
Exact Mass453.21
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32FN3O5Si/c1-14(26)27-13-16-18(30-31(5,6)21(2,3)4)19(17(24-25-23)20(22)29-16)28-12-15-10-8-7-9-11-15/h7-11,16-20H,12-13H2,1-6H3/t16-,17?,18-,19-,20-/m1/s1
InChIKeyITVFTBLUOQRKSN-HRCBOCMUSA-N
XLogP4.90
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 135024293
[(2R,3S,4R,5R,6R)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753306
[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 59016527
[(3R,4R,5R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 59800066
[(3S,4R,5R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 71065125
Benzyl 2-azido-2,4-dideoxy-4-fluoro-3,6-di-O-pivaloyl-beta-D-mannopyranoside
CID 86600947
[(3S,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 89149862
[(2R,3R,4R,5S,6R)-5-azido-3,4-bis(phenylmethoxy)-6-(4-phenylmethoxybut-1-ynyl)oxan-2-yl]methyl acetate
CID 10030905
[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11005474

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 20753307) is [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](F)C(N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is ITVFTBLUOQRKSN-HRCBOCMUSA-N. The full InChI is InChI=1S/C21H32FN3O5Si/c1-14(26)27-13-16-18(30-31(5,6)21(2,3)4)19(17(24-25-23)20(22)29-16)28-12-15-10-8-7-9-11-15/h7-11,16-20H,12-13H2,1-6H3/t16-,17?,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 453.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 20753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).