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

C34H36Cl3NO14 — CID 11061734

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

[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 11061734) has the molecular formula C34H36Cl3NO14 and a molecular weight of 789.01 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• PubChem CID: 11061734
• Molecular Formula: C34H36Cl3NO14
• Molecular Weight: 789.01 g/mol
• Exact Mass: 787.12
• IUPAC Name: [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
• SMILES: [H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H36Cl3NO14/c1-16-23(46-18(3)39)25(47-19(4)40)27(48-20(5)41)31(44-16)51-26-24(49-29(42)21-12-8-6-9-13-21)17(2)45-32(52-33(38)34(35,36)37)28(26)50-30(43)22-14-10-7-11-15-22/h6-17,23-28,31-32,38H,1-5H3/b38-33+/t16-,17-,23-,24-,25+,26+,27+,28+,31-,32-/m0/s1
• InChIKey: NAZZYDHSAKGFIL-WOONJEQCSA-N
• XLogP: 4.47
• TPSA: 192.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.01
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 11061734) is [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

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

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

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

The InChIKey is NAZZYDHSAKGFIL-WOONJEQCSA-N. The full InChI is InChI=1S/C34H36Cl3NO14/c1-16-23(46-18(3)39)25(47-19(4)40)27(48-20(5)41)31(44-16)51-26-24(49-29(42)21-12-8-6-9-13-21)17(2)45-32(52-33(38)34(35,36)37)28(26)50-30(43)22-14-10-7-11-15-22/h6-17,23-28,31-32,38H,1-5H3/b38-33+/t16-,17-,23-,24-,25+,26+,27+,28+,31-,32-/m0/s1.

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

[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 789.01 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11061734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).