[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate

C36H38Cl3NO16 — CID 46192137

About [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate

[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate (PubChem CID 46192137) has the molecular formula C36H38Cl3NO16 and a molecular weight of 847.05 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
• PubChem CID: 46192137
• Molecular Formula: C36H38Cl3NO16
• Molecular Weight: 847.05 g/mol
• Exact Mass: 845.13
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
• SMILES: [H]/N=C(/O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H38Cl3NO16/c1-17-25(55-34-29(51-21(5)44)28(50-20(4)43)26(49-19(3)42)24(52-34)16-47-18(2)41)27(53-31(45)22-12-8-6-9-13-22)30(33(48-17)56-35(40)36(37,38)39)54-32(46)23-14-10-7-11-15-23/h6-15,17,24-30,33-34,40H,16H2,1-5H3/b40-35+/t17-,24+,25+,26-,27+,28-,29+,30-,33+,34-/m0/s1
• InChIKey: FDERMNAZQSFROK-NITPFLMOSA-N
• XLogP: 4.01
• TPSA: 218.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate (CID 46192137) is [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate is [H]/N=C(/O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?

The InChIKey is FDERMNAZQSFROK-NITPFLMOSA-N. The full InChI is InChI=1S/C36H38Cl3NO16/c1-17-25(55-34-29(51-21(5)44)28(50-20(4)43)26(49-19(3)42)24(52-34)16-47-18(2)41)27(53-31(45)22-12-8-6-9-13-22)30(33(48-17)56-35(40)36(37,38)39)54-32(46)23-14-10-7-11-15-23/h6-15,17,24-30,33-34,40H,16H2,1-5H3/b40-35+/t17-,24+,25+,26-,27+,28-,29+,30-,33+,34-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate?

[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate has a molecular weight of 847.05 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate is sourced from PubChem (CID 46192137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).