[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C36H34Cl3NO7 — CID 89005937

About [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 89005937) has the molecular formula C36H34Cl3NO7 and a molecular weight of 699.03 g/mol. Its IUPAC name is [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• PubChem CID: 89005937
• Molecular Formula: C36H34Cl3NO7
• Molecular Weight: 699.03 g/mol
• Exact Mass: 697.14
• IUPAC Name: [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• SMILES: [H]/N=C(/O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H34Cl3NO7/c37-36(38,39)35(40)47-34-32(46-33(41)28-19-11-4-12-20-28)31(44-23-27-17-9-3-10-18-27)30(43-22-26-15-7-2-8-16-26)29(45-34)24-42-21-25-13-5-1-6-14-25/h1-20,29-32,34,40H,21-24H2/b40-35+/t29?,30-,31-,32?,34-/m1/s1
• InChIKey: AHWNPSJPXORJSA-FVFGZXFFSA-N
• XLogP: 7.69
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.03
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 89005937) is [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

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

The canonical SMILES for [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The InChIKey is AHWNPSJPXORJSA-FVFGZXFFSA-N. The full InChI is InChI=1S/C36H34Cl3NO7/c37-36(38,39)35(40)47-34-32(46-33(41)28-19-11-4-12-20-28)31(44-23-27-17-9-3-10-18-27)30(43-22-26-15-7-2-8-16-26)29(45-34)24-42-21-25-13-5-1-6-14-25/h1-20,29-32,34,40H,21-24H2/b40-35+/t29?,30-,31-,32?,34-/m1/s1.

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

[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 699.03 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 89005937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).