[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C22H31F3INO5Si — CID 54756540

About [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 54756540) has the molecular formula C22H31F3INO5Si and a molecular weight of 601.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• PubChem CID: 54756540
• Molecular Formula: C22H31F3INO5Si
• Molecular Weight: 601.48 g/mol
• Exact Mass: 601.10
• IUPAC Name: [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)C(O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1C
• InChI: InChI=1S/C22H31F3INO5Si/c1-13-17(30-14(2)28)18(32-33(6,7)21(3,4)5)16(26)19(29-13)31-20(22(23,24)25)27-15-11-9-8-10-12-15/h8-13,16-19H,1-7H3/b27-20+/t13-,16-,17-,18-,19?/m1/s1
• InChIKey: MECDERQEYJYDDG-RVIGODNCSA-N
• XLogP: 6.17
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 54756540) is [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)C(O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1C.

What is the InChIKey of [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The InChIKey is MECDERQEYJYDDG-RVIGODNCSA-N. The full InChI is InChI=1S/C22H31F3INO5Si/c1-13-17(30-14(2)28)18(32-33(6,7)21(3,4)5)16(26)19(29-13)31-20(22(23,24)25)27-15-11-9-8-10-12-15/h8-13,16-19H,1-7H3/b27-20+/t13-,16-,17-,18-,19?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 601.48 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 54756540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).