[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C28H44Cl3NO10 — CID 177406281

About [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 177406281) has the molecular formula C28H44Cl3NO10 and a molecular weight of 661.02 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 177406281
• Molecular Formula: C28H44Cl3NO10
• Molecular Weight: 661.02 g/mol
• Exact Mass: 659.20
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C28H44Cl3NO10/c1-24(2,3)20(33)37-13-14-15(39-21(34)25(4,5)6)16(40-22(35)26(7,8)9)17(41-23(36)27(10,11)12)18(38-14)42-19(32)28(29,30)31/h14-18,32H,13H2,1-12H3/b32-19+/t14-,15-,16+,17+,18-/m1/s1
• InChIKey: WOSWCYLUSZNKFK-BELKIHAWSA-N
• XLogP: 5.54
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.02
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 177406281) is [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

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

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is WOSWCYLUSZNKFK-BELKIHAWSA-N. The full InChI is InChI=1S/C28H44Cl3NO10/c1-24(2,3)20(33)37-13-14-15(39-21(34)25(4,5)6)16(40-22(35)26(7,8)9)17(41-23(36)27(10,11)12)18(38-14)42-19(32)28(29,30)31/h14-18,32H,13H2,1-12H3/b32-19+/t14-,15-,16+,17+,18-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 661.02 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177406281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).