[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate

C44H44N2O9S — CID 11491214

About [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate

[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11491214) has the molecular formula C44H44N2O9S and a molecular weight of 776.91 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate
• PubChem CID: 11491214
• Molecular Formula: C44H44N2O9S
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.28
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)N(CC#N)C(=O)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C44H44N2O9S/c1-33-22-24-38(25-23-33)56(48,49)46(27-26-45)44(47)55-43-42(53-31-37-20-12-5-13-21-37)41(52-30-36-18-10-4-11-19-36)40(51-29-35-16-8-3-9-17-35)39(54-43)32-50-28-34-14-6-2-7-15-34/h2-25,39-43H,27-32H2,1H3/t39-,40+,41+,42-,43+/m1/s1
• InChIKey: RRLQOBPWCXYYKW-RPYCNASESA-N
• XLogP: 7.34
• TPSA: 133.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 11491214) is [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CC#N)C(=O)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate?

The InChIKey is RRLQOBPWCXYYKW-RPYCNASESA-N. The full InChI is InChI=1S/C44H44N2O9S/c1-33-22-24-38(25-23-33)56(48,49)46(27-26-45)44(47)55-43-42(53-31-37-20-12-5-13-21-37)41(52-30-36-18-10-4-11-19-36)40(51-29-35-16-8-3-9-17-35)39(54-43)32-50-28-34-14-6-2-7-15-34/h2-25,39-43H,27-32H2,1H3/t39-,40+,41+,42-,43+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate?

[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 776.91 g/mol, XLogP of 7.34, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-(cyanomethyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11491214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).