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

C18H21Cl3N2O10S — CID 11039029

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

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 11039029) has the molecular formula C18H21Cl3N2O10S and a molecular weight of 563.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 11039029
• Molecular Formula: C18H21Cl3N2O10S
• Molecular Weight: 563.80 g/mol
• Exact Mass: 562.00
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)CSCC1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H21Cl3N2O10S/c1-7(24)29-4-10-14(30-8(2)25)15(31-9(3)26)13(23-11(27)5-34-6-12(23)28)16(32-10)33-17(22)18(19,20)21/h10,13-16,22H,4-6H2,1-3H3/b22-17+/t10-,13-,14-,15-,16+/m1/s1
• InChIKey: GPWODBHCLIVPFV-ZMOSSBAESA-N
• XLogP: 0.97
• TPSA: 158.59 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	563.80
LogP ≤ 5	0.97
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,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 11039029) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)CSCC1=O)C(Cl)(Cl)Cl.

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

The InChIKey is GPWODBHCLIVPFV-ZMOSSBAESA-N. The full InChI is InChI=1S/C18H21Cl3N2O10S/c1-7(24)29-4-10-14(30-8(2)25)15(31-9(3)26)13(23-11(27)5-34-6-12(23)28)16(32-10)33-17(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,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 563.80 g/mol, XLogP of 0.97, 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,6S)-3,4-diacetyloxy-5-(3,5-dioxothiomorpholin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11039029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).