[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate

C45H44Cl3NO12 — CID 126705364

About [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 126705364) has the molecular formula C45H44Cl3NO12 and a molecular weight of 897.20 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
• PubChem CID: 126705364
• Molecular Formula: C45H44Cl3NO12
• Molecular Weight: 897.20 g/mol
• Exact Mass: 895.19
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
• SMILES: [H]/N=C(/OC1O[C@H](CO[C@@H]2O[C@H](CC)[C@@H](C)[C@H](C)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C45H44Cl3NO12/c1-4-32-26(2)27(3)34(57-38(50)28-17-9-5-10-18-28)42(55-32)54-25-33-35(58-39(51)29-19-11-6-12-20-29)36(59-40(52)30-21-13-7-14-22-30)37(43(56-33)61-44(49)45(46,47)48)60-41(53)31-23-15-8-16-24-31/h5-24,26-27,32-37,42-43,49H,4,25H2,1-3H3/b49-44+/t26-,27-,32+,33+,34+,35+,36-,37+,42+,43?/m0/s1
• InChIKey: NUTVGMMNPHGTFW-NUHCSYAOSA-N
• XLogP: 8.40
• TPSA: 165.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.20
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate (CID 126705364) is [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate is [H]/N=C(/OC1O[C@H](CO[C@@H]2O[C@H](CC)[C@@H](C)[C@H](C)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate?

The InChIKey is NUTVGMMNPHGTFW-NUHCSYAOSA-N. The full InChI is InChI=1S/C45H44Cl3NO12/c1-4-32-26(2)27(3)34(57-38(50)28-17-9-5-10-18-28)42(55-32)54-25-33-35(58-39(51)29-19-11-6-12-20-29)36(59-40(52)30-21-13-7-14-22-30)37(43(56-33)61-44(49)45(46,47)48)60-41(53)31-23-15-8-16-24-31/h5-24,26-27,32-37,42-43,49H,4,25H2,1-3H3/b49-44+/t26-,27-,32+,33+,34+,35+,36-,37+,42+,43?/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 897.20 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 126705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).