[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate

C31H44F3N3O9SSi — CID 102355664

IUPAC[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COS(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C31H44F3N3O9SSi/c1-21(2)30(3,4)48(6,7)46-29-26(36-37-35)28(42-17-22-11-9-8-10-12-22)27(41-18-23-13-15-24(40-5)16-14-23)25(45-29)19-43-47(38,39)44-20-31(32,33)34/h8-16,21,25-29H,17-20H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyYVWJRPOFGBODAA-JPHCZMGXSA-N
MW719.85 g/mol
LogP7.07
Rot. Bonds17

About [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate

[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate (PubChem CID 102355664) has the molecular formula C31H44F3N3O9SSi and a molecular weight of 719.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate
PubChem CID102355664
Molecular FormulaC31H44F3N3O9SSi
Molecular Weight719.85 g/mol
Exact Mass719.25
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COS(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C31H44F3N3O9SSi/c1-21(2)30(3,4)48(6,7)46-29-26(36-37-35)28(42-17-22-11-9-8-10-12-22)27(41-18-23-13-15-24(40-5)16-14-23)25(45-29)19-43-47(38,39)44-20-31(32,33)34/h8-16,21,25-29H,17-20H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyYVWJRPOFGBODAA-JPHCZMGXSA-N
XLogP7.07
TPSA147.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate with MolForge

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Related Compounds

[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
CID 160542952
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 102167538
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11802442
[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
CID 146031549
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
CID 159704724
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
CID 102598788
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 11017025
1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone
CID 158262239

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate (CID 102355664) is [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COS(=O)(=O)OCC(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate?
The InChIKey is YVWJRPOFGBODAA-JPHCZMGXSA-N. The full InChI is InChI=1S/C31H44F3N3O9SSi/c1-21(2)30(3,4)48(6,7)46-29-26(36-37-35)28(42-17-22-11-9-8-10-12-22)27(41-18-23-13-15-24(40-5)16-14-23)25(45-29)19-43-47(38,39)44-20-31(32,33)34/h8-16,21,25-29H,17-20H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate?
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate has a molecular weight of 719.85 g/mol, XLogP of 7.07, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methyl 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 102355664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).