[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

C₂₀H₂₂Cl₃NO₈S — CID 10392583

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 10392583) has the molecular formula C₂₀H₂₂Cl₃NO₈S and a molecular weight of 542.82 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 10392583
• Molecular Formula: C₂₀H₂₂Cl₃NO₈S
• Molecular Weight: 542.82 g/mol
• Exact Mass: 541.01
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H22Cl3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14-,15-,16-,17-,18+/m1/s1
• InChIKey: JVAHWVRJTZVQJE-ZKXLYKBJSA-N
• XLogP: 2.79
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.82
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate (CID 10392583) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is JVAHWVRJTZVQJE-ZKXLYKBJSA-N. The full InChI is InChI=1S/C20H22Cl3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14-,15-,16-,17-,18+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 542.82 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10392583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10392583 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.