[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C22H34F3NO5Si — CID 138980835

About [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 138980835) has the molecular formula C22H34F3NO5Si and a molecular weight of 477.60 g/mol. Its IUPAC name is [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

• Compound Name: [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• PubChem CID: 138980835
• Molecular Formula: C22H34F3NO5Si
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.22
• IUPAC Name: [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• SMILES: COC1C(O[Si](C)(C)C(C)(C)C)[C@H](OC)C(C)O[C@H]1O/C(=N/c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H34F3NO5Si/c1-14-16(27-5)17(31-32(7,8)21(2,3)4)18(28-6)19(29-14)30-20(22(23,24)25)26-15-12-10-9-11-13-15/h9-14,16-19H,1-8H3/b26-20+/t14?,16-,17?,18?,19+/m1/s1
• InChIKey: LNRLBOFKKNWSCV-OTCFYTLMSA-N
• XLogP: 5.46
• TPSA: 58.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The IUPAC name of [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 138980835) is [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

What is the SMILES notation for [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The canonical SMILES for [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is COC1C(O[Si](C)(C)C(C)(C)C)[C@H](OC)C(C)O[C@H]1O/C(=N/c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The InChIKey is LNRLBOFKKNWSCV-OTCFYTLMSA-N. The full InChI is InChI=1S/C22H34F3NO5Si/c1-14-16(27-5)17(31-32(7,8)21(2,3)4)18(28-6)19(29-14)30-20(22(23,24)25)26-15-12-10-9-11-13-15/h9-14,16-19H,1-8H3/b26-20+/t14?,16-,17?,18?,19+/m1/s1.

What are the key properties of [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 477.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 138980835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).