[(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate

C22H47NO6SSi — CID 58714864

About [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate

[(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate (PubChem CID 58714864) has the molecular formula C22H47NO6SSi and a molecular weight of 481.77 g/mol. Its IUPAC name is [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate
• PubChem CID: 58714864
• Molecular Formula: C22H47NO6SSi
• Molecular Weight: 481.77 g/mol
• Exact Mass: 481.29
• IUPAC Name: [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O
• InChI: InChI=1S/C22H47NO6SSi/c1-16(2)13-18(23-20(24)28-21(4,5)6)19(29-30(10,25)26)14-17(3)15-27-31(11,12)22(7,8)9/h16-19H,13-15H2,1-12H3,(H,23,24)/t17-,18+,19-/m1/s1
• InChIKey: RXKVGIRNRJJLRW-CEXWTWQISA-N
• XLogP: 5.32
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate?

The IUPAC name of [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate (CID 58714864) is [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate.

What is the SMILES notation for [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate?

The canonical SMILES for [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O.

What is the InChIKey of [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate?

The InChIKey is RXKVGIRNRJJLRW-CEXWTWQISA-N. The full InChI is InChI=1S/C22H47NO6SSi/c1-16(2)13-18(23-20(24)28-21(4,5)6)19(29-30(10,25)26)14-17(3)15-27-31(11,12)22(7,8)9/h16-19H,13-15H2,1-12H3,(H,23,24)/t17-,18+,19-/m1/s1.

What are the key properties of [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate?

[(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate has a molecular weight of 481.77 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octan-4-yl] methanesulfonate is sourced from PubChem (CID 58714864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).