[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C18H21Cl3N2O11 — CID 139255504

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 139255504) has the molecular formula C18H21Cl3N2O11 and a molecular weight of 547.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 139255504
• Molecular Formula: C18H21Cl3N2O11
• Molecular Weight: 547.73 g/mol
• Exact Mass: 546.02
• IUPAC Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)COCC1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H21Cl3N2O11/c1-7(24)30-4-10-14(31-8(2)25)15(32-9(3)26)13(23-11(27)5-29-6-12(23)28)16(33-10)34-17(22)18(19,20)21/h10,13-16,22H,4-6H2,1-3H3/b22-17+/t10-,13-,14-,15-,16?/m1/s1
• InChIKey: SPSQHIDQXPENOI-NKFVWVHYSA-N
• XLogP: 0.26
• TPSA: 167.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 139255504) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)COCC1=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is SPSQHIDQXPENOI-NKFVWVHYSA-N. The full InChI is InChI=1S/C18H21Cl3N2O11/c1-7(24)30-4-10-14(31-8(2)25)15(32-9(3)26)13(23-11(27)5-29-6-12(23)28)16(33-10)34-17(22)18(19,20)21/h10,13-16,22H,4-6H2,1-3H3/b22-17+/t10-,13-,14-,15-,16?/m1/s1.

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

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 547.73 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139255504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).