(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

C36H41N3O5Si — CID 102322669

IUPAC(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si](O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H41N3O5Si/c1-36(2,3)45(29-20-12-6-13-21-29,30-22-14-7-15-23-30)44-35-32(38-39-37)34(42-25-28-18-10-5-11-19-28)33(40)31(43-35)26-41-24-27-16-8-4-9-17-27/h4-23,31-35,40H,24-26H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyXZKFHXNCJJAYPZ-KJQSSVQNSA-N
MW623.83 g/mol
LogP6.13
Rot. Bonds12

About (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 102322669) has the molecular formula C36H41N3O5Si and a molecular weight of 623.83 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID102322669
Molecular FormulaC36H41N3O5Si
Molecular Weight623.83 g/mol
Exact Mass623.28
IUPAC Name(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCC(C)(C)[Si](O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H41N3O5Si/c1-36(2,3)45(29-20-12-6-13-21-29,30-22-14-7-15-23-30)44-35-32(38-39-37)34(42-25-28-18-10-5-11-19-28)33(40)31(43-35)26-41-24-27-16-8-4-9-17-27/h4-23,31-35,40H,24-26H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyXZKFHXNCJJAYPZ-KJQSSVQNSA-N
XLogP6.13
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 56.13
H-Bond Donors ≤ 51
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

(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxymethyl)oxolane-2,4-diol
CID 101473888
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3R,4R,5R,6R)-4-azido-5,6-dimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10448864
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
3-[3-azido-5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 140502709
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (CID 102322669) is (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is CC(C)(C)[Si](O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is XZKFHXNCJJAYPZ-KJQSSVQNSA-N. The full InChI is InChI=1S/C36H41N3O5Si/c1-36(2,3)45(29-20-12-6-13-21-29,30-22-14-7-15-23-30)44-35-32(38-39-37)34(42-25-28-18-10-5-11-19-28)33(40)31(43-35)26-41-24-27-16-8-4-9-17-27/h4-23,31-35,40H,24-26H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 623.83 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 102322669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).