[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C44H46Cl3NO11 — CID 134972498

About [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 134972498) has the molecular formula C44H46Cl3NO11 and a molecular weight of 871.21 g/mol. Its IUPAC name is [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• PubChem CID: 134972498
• Molecular Formula: C44H46Cl3NO11
• Molecular Weight: 871.21 g/mol
• Exact Mass: 869.21
• IUPAC Name: [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• SMILES: [H]/N=C(/O[C@@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C44H46Cl3NO11/c1-27-34(51-24-30-16-8-4-9-17-30)36(52-25-31-18-10-5-11-19-31)38(53-26-32-20-12-6-13-21-32)41(54-27)58-37-35(56-29(3)49)28(2)55-42(59-43(48)44(45,46)47)39(37)57-40(50)33-22-14-7-15-23-33/h4-23,27-28,34-39,41-42,48H,24-26H2,1-3H3/b48-43+/t27?,28?,34-,35-,36?,37?,38?,39?,41-,42-/m0/s1
• InChIKey: BOUIMHYUILUXLK-HQLGZHGUSA-N
• XLogP: 8.14
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.21
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 134972498) is [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

The InChIKey is BOUIMHYUILUXLK-HQLGZHGUSA-N. The full InChI is InChI=1S/C44H46Cl3NO11/c1-27-34(51-24-30-16-8-4-9-17-30)36(52-25-31-18-10-5-11-19-31)38(53-26-32-20-12-6-13-21-32)41(54-27)58-37-35(56-29(3)49)28(2)55-42(59-43(48)44(45,46)47)39(37)57-40(50)33-22-14-7-15-23-33/h4-23,27-28,34-39,41-42,48H,24-26H2,1-3H3/b48-43+/t27?,28?,34-,35-,36?,37?,38?,39?,41-,42-/m0/s1.

What are the key properties of [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?

[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 871.21 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 134972498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).