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

C26H36F3NO9Si — CID 11767117

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

[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 11767117) has the molecular formula C26H36F3NO9Si and a molecular weight of 591.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• PubChem CID: 11767117
• Molecular Formula: C26H36F3NO9Si
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.21
• IUPAC Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H36F3NO9Si/c1-15(31)35-20-19(14-34-40(7,8)25(4,5)6)38-23(22(37-17(3)33)21(20)36-16(2)32)39-24(26(27,28)29)30-18-12-10-9-11-13-18/h9-13,19-23H,14H2,1-8H3/b30-24+/t19-,20-,21+,22-,23?/m1/s1
• InChIKey: FWZSXDRQOUPKDI-OAQDMNBMSA-N
• XLogP: 4.84
• TPSA: 118.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 11767117) is [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

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

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

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

The InChIKey is FWZSXDRQOUPKDI-OAQDMNBMSA-N. The full InChI is InChI=1S/C26H36F3NO9Si/c1-15(31)35-20-19(14-34-40(7,8)25(4,5)6)38-23(22(37-17(3)33)21(20)36-16(2)32)39-24(26(27,28)29)30-18-12-10-9-11-13-18/h9-13,19-23H,14H2,1-8H3/b30-24+/t19-,20-,21+,22-,23?/m1/s1.

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

[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 591.65 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 11767117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).