[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate

C25H39N3O7Si — CID 146031549

About [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate

[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate (PubChem CID 146031549) has the molecular formula C25H39N3O7Si and a molecular weight of 521.69 g/mol. Its IUPAC name is [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
• PubChem CID: 146031549
• Molecular Formula: C25H39N3O7Si
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.26
• IUPAC Name: [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
• SMILES: C=CCOC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)OC(CO)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C25H39N3O7Si/c1-8-14-31-24(30)34-22-20(27-28-26)23(35-36(6,7)25(4,5)17(2)3)33-19(15-29)21(22)32-16-18-12-10-9-11-13-18/h8-13,17,19-23,29H,1,14-16H2,2-7H3/t19?,20?,21-,22+,23-/m0/s1
• InChIKey: PSETXHDNIWSRFY-HOIMLPCSSA-N
• XLogP: 5.33
• TPSA: 132.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?

The IUPAC name of [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate (CID 146031549) is [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate.

What is the SMILES notation for [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?

The canonical SMILES for [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C(C)C)OC(CO)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?

The InChIKey is PSETXHDNIWSRFY-HOIMLPCSSA-N. The full InChI is InChI=1S/C25H39N3O7Si/c1-8-14-31-24(30)34-22-20(27-28-26)23(35-36(6,7)25(4,5)17(2)3)33-19(15-29)21(22)32-16-18-12-10-9-11-13-18/h8-13,17,19-23,29H,1,14-16H2,2-7H3/t19?,20?,21-,22+,23-/m0/s1.

What are the key properties of [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate?

[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate has a molecular weight of 521.69 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 146031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).