[(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate

C60H65Cl2N3O12Si — CID 101462066

About [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate

[(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate (PubChem CID 101462066) has the molecular formula C60H65Cl2N3O12Si and a molecular weight of 1119.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate
• PubChem CID: 101462066
• Molecular Formula: C60H65Cl2N3O12Si
• Molecular Weight: 1119.18 g/mol
• Exact Mass: 1117.37
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(=O)CCl)[C@H]1OC(=O)CCl)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H65Cl2N3O12Si/c1-60(2,3)78(46-30-18-8-19-31-46,47-32-20-9-21-33-47)73-41-49-54(76-50(66)34-61)55(77-51(67)35-62)52(64-65-63)58(74-49)72-40-48-53(68-36-42-22-10-4-11-23-42)56(69-37-43-24-12-5-13-25-43)57(70-38-44-26-14-6-15-27-44)59(75-48)71-39-45-28-16-7-17-29-45/h4-33,48-49,52-59H,34-41H2,1-3H3/t48-,49-,52-,53-,54+,55-,56+,57-,58+,59-/m1/s1
• InChIKey: UNQXPQXKXCGWRT-LQGVHLJXSA-N
• XLogP: 9.98
• TPSA: 175.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.18
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate (CID 101462066) is [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate is CC(C)(C)[Si](OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(=O)CCl)[C@H]1OC(=O)CCl)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate?

The InChIKey is UNQXPQXKXCGWRT-LQGVHLJXSA-N. The full InChI is InChI=1S/C60H65Cl2N3O12Si/c1-60(2,3)78(46-30-18-8-19-31-46,47-32-20-9-21-33-47)73-41-49-54(76-50(66)34-61)55(77-51(67)35-62)52(64-65-63)58(74-49)72-40-48-53(68-36-42-22-10-4-11-23-42)56(69-37-43-24-12-5-13-25-43)57(70-38-44-26-14-6-15-27-44)59(75-48)71-39-45-28-16-7-17-29-45/h4-33,48-49,52-59H,34-41H2,1-3H3/t48-,49-,52-,53-,54+,55-,56+,57-,58+,59-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate?

[(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate has a molecular weight of 1119.18 g/mol, XLogP of 9.98, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-chloroacetyl)oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 101462066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).