[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C16H17Cl3N2O10S2 — CID 10008139

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 10008139) has the molecular formula C16H17Cl3N2O10S2 and a molecular weight of 567.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-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-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 10008139
• Molecular Formula: C16H17Cl3N2O10S2
• Molecular Weight: 567.81 g/mol
• Exact Mass: 565.94
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-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)ssc1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H17Cl3N2O10S2/c1-5(22)27-4-8-10(28-6(2)23)11(29-7(3)24)9(21-14(25)32-33-15(21)26)12(30-8)31-13(20)16(17,18)19/h8-12,20H,4H2,1-3H3/b20-13+/t8-,9-,10-,11-,12+/m1/s1
• InChIKey: KIAJSIUGIHHCRB-TWMGZHLFSA-N
• XLogP: 1.39
• TPSA: 160.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.81
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-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-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 10008139) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-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-dioxo-1,2,4-dithiazolidin-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-dioxo-1,2,4-dithiazolidin-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)ssc1=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is KIAJSIUGIHHCRB-TWMGZHLFSA-N. The full InChI is InChI=1S/C16H17Cl3N2O10S2/c1-5(22)27-4-8-10(28-6(2)23)11(29-7(3)24)9(21-14(25)32-33-15(21)26)12(30-8)31-13(20)16(17,18)19/h8-12,20H,4H2,1-3H3/b20-13+/t8-,9-,10-,11-,12+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 567.81 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10008139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).