[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol

C21H24FN3O3S — CID 167266539

IUPAC[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)C(OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C21H24FN3O3S/c1-13-8-9-17(14(2)10-13)29-21-19(24-25-23)18(22)20(16(11-26)28-21)27-12-15-6-4-3-5-7-15/h3-10,16,18-21,26H,11-12H2,1-2H3/t16-,18-,19?,20?,21+/m1/s1
InChIKeyREDUTXCWCVLZEM-LJRUZBCWSA-N
MW417.51 g/mol
LogP4.72
Rot. Bonds7

About [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol

[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol (PubChem CID 167266539) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol
PubChem CID167266539
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)C(OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C21H24FN3O3S/c1-13-8-9-17(14(2)10-13)29-21-19(24-25-23)18(22)20(16(11-26)28-21)27-12-15-6-4-3-5-7-15/h3-10,16,18-21,26H,11-12H2,1-2H3/t16-,18-,19?,20?,21+/m1/s1
InChIKeyREDUTXCWCVLZEM-LJRUZBCWSA-N
XLogP4.72
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
(3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 122206664
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol (CID 167266539) is [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol is Cc1ccc(S[C@@H]2O[C@H](CO)C(OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])c(C)c1.
What is the InChIKey of [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is REDUTXCWCVLZEM-LJRUZBCWSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-13-8-9-17(14(2)10-13)29-21-19(24-25-23)18(22)20(16(11-26)28-21)27-12-15-6-4-3-5-7-15/h3-10,16,18-21,26H,11-12H2,1-2H3/t16-,18-,19?,20?,21+/m1/s1.
What are the key properties of [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol?
[(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 417.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-5-azido-6-(2,4-dimethylphenyl)sulfanyl-4-fluoro-3-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 167266539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).