[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate

C29H33N3O5SSi — CID 10437858

IUPAC[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1OC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H33N3O5SSi/c1-29(2,3)39(21-16-10-6-11-17-21,22-18-12-7-13-19-22)37-27-24(33)25(23(31-32-30)28(36-27)38-4)35-26(34)20-14-8-5-9-15-20/h5-19,23-25,27-28,33H,1-4H3/t23-,24+,25-,27?,28+/m1/s1
InChIKeyKSUGXGWWAGXXAQ-IIUXATEPSA-N
MW563.75 g/mol
LogP4.87
Rot. Bonds8

About [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate

[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate (PubChem CID 10437858) has the molecular formula C29H33N3O5SSi and a molecular weight of 563.75 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
PubChem CID10437858
Molecular FormulaC29H33N3O5SSi
Molecular Weight563.75 g/mol
Exact Mass563.19
IUPAC Name[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1OC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H33N3O5SSi/c1-29(2,3)39(21-16-10-6-11-17-21,22-18-12-7-13-19-22)37-27-24(33)25(23(31-32-30)28(36-27)38-4)35-26(34)20-14-8-5-9-15-20/h5-19,23-25,27-28,33H,1-4H3/t23-,24+,25-,27?,28+/m1/s1
InChIKeyKSUGXGWWAGXXAQ-IIUXATEPSA-N
XLogP4.87
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 54.87
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'}

Analyze [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate
CID 136824742
[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 58679015
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
CID 134971157
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(2S,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 101441862
(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91440035
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 11829250
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate (CID 10437858) is [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate is CS[C@@H]1OC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?
The InChIKey is KSUGXGWWAGXXAQ-IIUXATEPSA-N. The full InChI is InChI=1S/C29H33N3O5SSi/c1-29(2,3)39(21-16-10-6-11-17-21,22-18-12-7-13-19-22)37-27-24(33)25(23(31-32-30)28(36-27)38-4)35-26(34)20-14-8-5-9-15-20/h5-19,23-25,27-28,33H,1-4H3/t23-,24+,25-,27?,28+/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate?
[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate has a molecular weight of 563.75 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 10437858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).