[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate

C48H47F3NO7P — CID 18611186

About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate (PubChem CID 18611186) has the molecular formula C48H47F3NO7P and a molecular weight of 837.87 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate
• PubChem CID: 18611186
• Molecular Formula: C48H47F3NO7P
• Molecular Weight: 837.87 g/mol
• Exact Mass: 837.30
• IUPAC Name: [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate
• SMILES: CC(CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C48H47F3NO7P/c1-37(48(49,50)51)34-45(53)59-44(35-56-47(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43)36-58-60(54,55)57-33-32-52-46(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40/h2-31,37,44,52H,32-36H2,1H3,(H,54,55)/t37?,44-/m1/s1
• InChIKey: JYTLUQUWUZYFNW-YGFZUFCPSA-N
• XLogP: 10.21
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.87
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate (CID 18611186) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate is CC(CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate?

The InChIKey is JYTLUQUWUZYFNW-YGFZUFCPSA-N. The full InChI is InChI=1S/C48H47F3NO7P/c1-37(48(49,50)51)34-45(53)59-44(35-56-47(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43)36-58-60(54,55)57-33-32-52-46(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40/h2-31,37,44,52H,32-36H2,1H3,(H,54,55)/t37?,44-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate?

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 837.87 g/mol, XLogP of 10.21, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 18611186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).