[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate

C30H35N3O5SSi — CID 71763862

IUPAC[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)25(38-29(27(28)35)39-22-14-8-5-9-15-22)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26+,27-,28+,29+/m1/s1
InChIKeyUYAJXZSDKDZXKW-ZCCUTQAASA-N
MW577.78 g/mol
LogP5.05
Rot. Bonds9

About [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate

[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (PubChem CID 71763862) has the molecular formula C30H35N3O5SSi and a molecular weight of 577.78 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
PubChem CID71763862
Molecular FormulaC30H35N3O5SSi
Molecular Weight577.78 g/mol
Exact Mass577.21
IUPAC Name[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)25(38-29(27(28)35)39-22-14-8-5-9-15-22)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26+,27-,28+,29+/m1/s1
InChIKeyUYAJXZSDKDZXKW-ZCCUTQAASA-N
XLogP5.05
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

TBDPS(-6)Gal2Ac(b)-SPh
CID 101272642
[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
CID 58679017
(3-Acetyloxy-5-azido-4-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 85180563
(3S,5R,6S)-4-azido-5-butoxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxan-3-ol
CID 89671882
[(2S,3S,5R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 90126012
(3S,4S,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylperoxy-6-methylsulfanyloxan-3-ol
CID 91254431
(3S,4S,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,5-diol
CID 91468153
Phenyl 2-o-acetyl-3-azido-3-deoxy-1-thio-beta-d-galactopyranoside
CID 91614006
[(2S,4S,5R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 118404252
[(3R,5S,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118408669
[(2S,4R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 118679940
[(2S,3S,4R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 118680034

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (CID 71763862) is [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
The InChIKey is UYAJXZSDKDZXKW-ZCCUTQAASA-N. The full InChI is InChI=1S/C30H35N3O5SSi/c1-21(34)37-28-26(32-33-31)25(38-29(27(28)35)39-22-14-8-5-9-15-22)20-36-40(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,35H,20H2,1-4H3/t25-,26+,27-,28+,29+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?
[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate has a molecular weight of 577.78 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 71763862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).