[(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate

C31H32N4O10S — CID 162407749

About [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate

[(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (PubChem CID 162407749) has the molecular formula C31H32N4O10S and a molecular weight of 652.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
• PubChem CID: 162407749
• Molecular Formula: C31H32N4O10S
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.18
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
• SMILES: CC(=O)N[C@H]1[C@@H](OCCN=[N+]=[N-])O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H32N4O10S/c1-20-13-15-24(16-14-20)46(39,40)42-19-25-27(44-29(37)22-9-5-3-6-10-22)28(45-30(38)23-11-7-4-8-12-23)26(34-21(2)36)31(43-25)41-18-17-33-35-32/h3-16,25-28,31H,17-19H2,1-2H3,(H,34,36)/t25-,26-,27-,28-,31+/m1/s1
• InChIKey: HVOOBVURYPCFHN-QWCZOQLWSA-N
• XLogP: 3.71
• TPSA: 192.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (CID 162407749) is [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is CC(=O)N[C@H]1[C@@H](OCCN=[N+]=[N-])O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?

The InChIKey is HVOOBVURYPCFHN-QWCZOQLWSA-N. The full InChI is InChI=1S/C31H32N4O10S/c1-20-13-15-24(16-14-20)46(39,40)42-19-25-27(44-29(37)22-9-5-3-6-10-22)28(45-30(38)23-11-7-4-8-12-23)26(34-21(2)36)31(43-25)41-18-17-33-35-32/h3-16,25-28,31H,17-19H2,1-2H3,(H,34,36)/t25-,26-,27-,28-,31+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?

[(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate has a molecular weight of 652.68 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-(2-azidoethoxy)-4-benzoyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 162407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).