[(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C23H23F3O8S2 — CID 132526788

About [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 132526788) has the molecular formula C23H23F3O8S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• PubChem CID: 132526788
• Molecular Formula: C23H23F3O8S2
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.08
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccc(C)cc1
• InChI: InChI=1S/C23H23F3O8S2/c1-13-8-10-16(11-9-13)35-22-20(31-14(2)27)19(34-36(28,29)23(24,25)26)18-17(32-22)12-30-21(33-18)15-6-4-3-5-7-15/h3-11,17-22H,12H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1
• InChIKey: CLXBWVUHBRPXRA-PRYCNDIFSA-N
• XLogP: 4.09
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 132526788) is [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)O[C@@H]1[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccc(C)cc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The InChIKey is CLXBWVUHBRPXRA-PRYCNDIFSA-N. The full InChI is InChI=1S/C23H23F3O8S2/c1-13-8-10-16(11-9-13)35-22-20(31-14(2)27)19(34-36(28,29)23(24,25)26)18-17(32-22)12-30-21(33-18)15-6-4-3-5-7-15/h3-11,17-22H,12H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

[(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 548.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 132526788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).