[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate

C32H28Cl4N2O8 — CID 10327463

About [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate (PubChem CID 10327463) has the molecular formula C32H28Cl4N2O8 and a molecular weight of 710.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate
• PubChem CID: 10327463
• Molecular Formula: C32H28Cl4N2O8
• Molecular Weight: 710.39 g/mol
• Exact Mass: 708.06
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C32H28Cl4N2O8/c33-15-24(39)45-26-23(18-42-16-19-9-3-1-4-10-19)44-30(46-31(37)32(34,35)36)25(27(26)43-17-20-11-5-2-6-12-20)38-28(40)21-13-7-8-14-22(21)29(38)41/h1-14,23,25-27,30,37H,15-18H2/b37-31+/t23-,25-,26-,27-,30+/m1/s1
• InChIKey: JUVXNQBZHBQWRG-FNTIILFJSA-N
• XLogP: 5.69
• TPSA: 124.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.39
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate (CID 10327463) is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate?

The InChIKey is JUVXNQBZHBQWRG-FNTIILFJSA-N. The full InChI is InChI=1S/C32H28Cl4N2O8/c33-15-24(39)45-26-23(18-42-16-19-9-3-1-4-10-19)44-30(46-31(37)32(34,35)36)25(27(26)43-17-20-11-5-2-6-12-20)38-28(40)21-13-7-8-14-22(21)29(38)41/h1-14,23,25-27,30,37H,15-18H2/b37-31+/t23-,25-,26-,27-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate?

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate has a molecular weight of 710.39 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 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-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 10327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).