[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C38H33F3N2O8 — CID 101470677

About [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 101470677) has the molecular formula C38H33F3N2O8 and a molecular weight of 702.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• PubChem CID: 101470677
• Molecular Formula: C38H33F3N2O8
• Molecular Weight: 702.68 g/mol
• Exact Mass: 702.22
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C38H33F3N2O8/c1-24(44)49-32-30(23-47-21-25-13-5-2-6-14-25)50-36(51-37(38(39,40)41)42-27-17-9-4-10-18-27)31(33(32)48-22-26-15-7-3-8-16-26)43-34(45)28-19-11-12-20-29(28)35(43)46/h2-20,30-33,36H,21-23H2,1H3/b42-37+/t30-,31-,32-,33-,36+/m1/s1
• InChIKey: WSIFZXKWJSRPIX-ZZAVJSFBSA-N
• XLogP: 6.42
• TPSA: 112.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 101470677) is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)O[C@@H]1COCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

The InChIKey is WSIFZXKWJSRPIX-ZZAVJSFBSA-N. The full InChI is InChI=1S/C38H33F3N2O8/c1-24(44)49-32-30(23-47-21-25-13-5-2-6-14-25)50-36(51-37(38(39,40)41)42-27-17-9-4-10-18-27)31(33(32)48-22-26-15-7-3-8-16-26)43-34(45)28-19-11-12-20-29(28)35(43)46/h2-20,30-33,36H,21-23H2,1H3/b42-37+/t30-,31-,32-,33-,36+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 702.68 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 101470677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).