methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate

C51H64Cl3NO20 — CID 58519163

About methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate

methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 58519163) has the molecular formula C51H64Cl3NO20 and a molecular weight of 1117.42 g/mol. Its IUPAC name is methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate
• PubChem CID: 58519163
• Molecular Formula: C51H64Cl3NO20
• Molecular Weight: 1117.42 g/mol
• Exact Mass: 1115.31
• IUPAC Name: methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](O[C@]3(C(=O)OC)CC(C)[C@H](C)[C@H]([C@H](C)[C@@H](COC(C)=O)OC(C)=O)O3)C2OC(C)=O)C(C)C1C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C51H64Cl3NO20/c1-25-21-50(49(62)63-10,74-39(26(25)2)29(5)36(67-31(7)57)22-64-30(6)56)75-42-41(68-32(8)58)38(24-66-45(61)35-19-15-12-16-20-35)71-47(43(42)69-33(9)59)72-40-27(3)28(4)46(73-48(55)51(52,53)54)70-37(40)23-65-44(60)34-17-13-11-14-18-34/h11-20,25-29,36-43,46-47,55H,21-24H2,1-10H3/b55-48+/t25?,26-,27?,28?,29+,36+,37+,38?,39+,40-,41-,42-,43?,46+,47-,50-/m0/s1
• InChIKey: TVKQGXZWLFSVRT-JQHUCOHGSA-N
• XLogP: 6.48
• TPSA: 263.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.42
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate?

The IUPAC name of methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate (CID 58519163) is methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](O[C@]3(C(=O)OC)CC(C)[C@H](C)[C@H]([C@H](C)[C@@H](COC(C)=O)OC(C)=O)O3)C2OC(C)=O)C(C)C1C)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate?

The InChIKey is TVKQGXZWLFSVRT-JQHUCOHGSA-N. The full InChI is InChI=1S/C51H64Cl3NO20/c1-25-21-50(49(62)63-10,74-39(26(25)2)29(5)36(67-31(7)57)22-64-30(6)56)75-42-41(68-32(8)58)38(24-66-45(61)35-19-15-12-16-20-35)71-47(43(42)69-33(9)59)72-40-27(3)28(4)46(73-48(55)51(52,53)54)70-37(40)23-65-44(60)34-17-13-11-14-18-34/h11-20,25-29,36-43,46-47,55H,21-24H2,1-10H3/b55-48+/t25?,26-,27?,28?,29+,36+,37+,38?,39+,40-,41-,42-,43?,46+,47-,50-/m0/s1.

What are the key properties of methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate?

methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 1117.42 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 58519163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).