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

C35H43N3O7SSi — CID 53344535

IUPAC[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C35H43N3O7SSi/c1-24(39)42-31-29(37-38-36)32(46-25-17-11-8-12-18-25)43-28(30(31)44-33(40)45-34(2,3)4)23-41-47(35(5,6)7,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-32H,23H2,1-7H3/t28-,29-,30-,31-,32+/m1/s1
InChIKeyOVEXJPNBRLKDTD-ROQXEPJXSA-N
MW677.90 g/mol
LogP7.01
Rot. Bonds10

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

[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate (PubChem CID 53344535) has the molecular formula C35H43N3O7SSi and a molecular weight of 677.90 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate
PubChem CID53344535
Molecular FormulaC35H43N3O7SSi
Molecular Weight677.90 g/mol
Exact Mass677.26
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C35H43N3O7SSi/c1-24(39)42-31-29(37-38-36)32(46-25-17-11-8-12-18-25)43-28(30(31)44-33(40)45-34(2,3)4)23-41-47(35(5,6)7,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-32H,23H2,1-7H3/t28-,29-,30-,31-,32+/m1/s1
InChIKeyOVEXJPNBRLKDTD-ROQXEPJXSA-N
XLogP7.01
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate (CID 53344535) is [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate?
The InChIKey is OVEXJPNBRLKDTD-ROQXEPJXSA-N. The full InChI is InChI=1S/C35H43N3O7SSi/c1-24(39)42-31-29(37-38-36)32(46-25-17-11-8-12-18-25)43-28(30(31)44-33(40)45-34(2,3)4)23-41-47(35(5,6)7,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,28-32H,23H2,1-7H3/t28-,29-,30-,31-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate?
[(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate has a molecular weight of 677.90 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 53344535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).