[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate

C18H19F9O9S — CID 100985945

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 100985945) has the molecular formula C18H19F9O9S and a molecular weight of 582.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 100985945
• Molecular Formula: C18H19F9O9S
• Molecular Weight: 582.39 g/mol
• Exact Mass: 582.06
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C18H19F9O9S/c1-6(28)32-5-10-11(33-7(2)29)12(34-8(3)30)13(35-9(4)31)14(36-10)37-18(26,27)16(21,22)15(19,20)17(23,24)25/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14+/m1/s1
• InChIKey: VAKNFYCGUJEYIB-HTOAHKCRSA-N
• XLogP: 3.23
• TPSA: 114.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.39
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate (CID 100985945) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate?

The InChIKey is VAKNFYCGUJEYIB-HTOAHKCRSA-N. The full InChI is InChI=1S/C18H19F9O9S/c1-6(28)32-5-10-11(33-7(2)29)12(34-8(3)30)13(35-9(4)31)14(36-10)37-18(26,27)16(21,22)15(19,20)17(23,24)25/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 582.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 100985945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).