[(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C21H24F3NO8S — CID 175533587

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

[(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 175533587) has the molecular formula C21H24F3NO8S and a molecular weight of 507.48 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 175533587
• Molecular Formula: C21H24F3NO8S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.12
• IUPAC Name: [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](S)C(NC(=O)C(F)(F)F)(c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C21H24F3NO8S/c1-10-5-7-14(8-6-10)20(25-18(29)21(22,23)24)17(32-13(4)28)16(31-12(3)27)15(33-19(20)34)9-30-11(2)26/h5-8,15-17,19,34H,9H2,1-4H3,(H,25,29)/t15-,16+,17+,19+,20?/m1/s1
• InChIKey: SYIDWRXYGBFURO-ILYXJISGSA-N
• XLogP: 1.95
• TPSA: 117.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 175533587) is [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S)C(NC(=O)C(F)(F)F)(c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is SYIDWRXYGBFURO-ILYXJISGSA-N. The full InChI is InChI=1S/C21H24F3NO8S/c1-10-5-7-14(8-6-10)20(25-18(29)21(22,23)24)17(32-13(4)28)16(31-12(3)27)15(33-19(20)34)9-30-11(2)26/h5-8,15-17,19,34H,9H2,1-4H3,(H,25,29)/t15-,16+,17+,19+,20?/m1/s1.

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

[(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 507.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6S)-3,4-diacetyloxy-5-(4-methylphenyl)-6-sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 175533587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).