methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C41H54Cl3NO18 — CID 102012618

About methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 102012618) has the molecular formula C41H54Cl3NO18 and a molecular weight of 955.23 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
• PubChem CID: 102012618
• Molecular Formula: C41H54Cl3NO18
• Molecular Weight: 955.23 g/mol
• Exact Mass: 953.24
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C41H54Cl3NO18/c1-19(46)54-18-22-23(55-20(2)47)24(28(32(56-22)63-34(45)41(42,43)44)57-30(48)21-16-14-13-15-17-21)58-33-29(62-37(52)40(9,10)11)26(61-36(51)39(6,7)8)25(27(59-33)31(49)53-12)60-35(50)38(3,4)5/h13-17,22-29,32-33,45H,18H2,1-12H3/b45-34+/t22-,23+,24+,25+,26+,27+,28-,29-,32-,33-/m1/s1
• InChIKey: QUGWPTDIXTULOP-XBCVYFRJSA-N
• XLogP: 4.95
• TPSA: 244.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.23
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 102012618) is methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

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

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

The InChIKey is QUGWPTDIXTULOP-XBCVYFRJSA-N. The full InChI is InChI=1S/C41H54Cl3NO18/c1-19(46)54-18-22-23(55-20(2)47)24(28(32(56-22)63-34(45)41(42,43)44)57-30(48)21-16-14-13-15-17-21)58-33-29(62-37(52)40(9,10)11)26(61-36(51)39(6,7)8)25(27(59-33)31(49)53-12)60-35(50)38(3,4)5/h13-17,22-29,32-33,45H,18H2,1-12H3/b45-34+/t22-,23+,24+,25+,26+,27+,28-,29-,32-,33-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 955.23 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 102012618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).