[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate

C32H26Cl6N2O10 — CID 10605408

About [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate (PubChem CID 10605408) has the molecular formula C32H26Cl6N2O10 and a molecular weight of 811.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
• PubChem CID: 10605408
• Molecular Formula: C32H26Cl6N2O10
• Molecular Weight: 811.28 g/mol
• Exact Mass: 807.97
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C32H26Cl6N2O10/c33-31(34,35)17-46-30(44)40-22-24(49-27(43)20-14-8-3-9-15-20)23(48-26(42)19-12-6-2-7-13-19)21(47-28(22)50-29(39)32(36,37)38)16-45-25(41)18-10-4-1-5-11-18/h1-15,21-24,28,39H,16-17H2,(H,40,44)/b39-29+/t21-,22-,23-,24-,28-/m1/s1
• InChIKey: XKAXYSWPGXEABY-VGOYELIBSA-N
• XLogP: 6.85
• TPSA: 159.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.28
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate (CID 10605408) is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is XKAXYSWPGXEABY-VGOYELIBSA-N. The full InChI is InChI=1S/C32H26Cl6N2O10/c33-31(34,35)17-46-30(44)40-22-24(49-27(43)20-14-8-3-9-15-20)23(48-26(42)19-12-6-2-7-13-19)21(47-28(22)50-29(39)32(36,37)38)16-45-25(41)18-10-4-1-5-11-18/h1-15,21-24,28,39H,16-17H2,(H,40,44)/b39-29+/t21-,22-,23-,24-,28-/m1/s1.

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

[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate has a molecular weight of 811.28 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10605408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).