[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C28H28ClF3O12S — CID 86729316

About [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 86729316) has the molecular formula C28H28ClF3O12S and a molecular weight of 681.03 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 86729316
• Molecular Formula: C28H28ClF3O12S
• Molecular Weight: 681.03 g/mol
• Exact Mass: 680.09
• IUPAC Name: [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H28ClF3O12S/c1-14(33)39-13-23-25(40-15(2)34)27(42-17(4)36)26(41-16(3)35)24(43-23)19-7-10-22(29)20(12-19)11-18-5-8-21(9-6-18)44-45(37,38)28(30,31)32/h5-10,12,23-27H,11,13H2,1-4H3/t23-,24-,25-,26+,27+/m1/s1
• InChIKey: IARIHOASGLQDRK-XCRFIODOSA-N
• XLogP: 3.96
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.03
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 86729316) is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is IARIHOASGLQDRK-XCRFIODOSA-N. The full InChI is InChI=1S/C28H28ClF3O12S/c1-14(33)39-13-23-25(40-15(2)34)27(42-17(4)36)26(41-16(3)35)24(43-23)19-7-10-22(29)20(12-19)11-18-5-8-21(9-6-18)44-45(37,38)28(30,31)32/h5-10,12,23-27H,11,13H2,1-4H3/t23-,24-,25-,26+,27+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 681.03 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86729316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).