[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate

C27H26ClFN2O9 — CID 53473353

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 53473353) has the molecular formula C27H26ClFN2O9 and a molecular weight of 576.96 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate
• PubChem CID: 53473353
• Molecular Formula: C27H26ClFN2O9
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.13
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)c(C#N)c(Cl)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H26ClFN2O9/c1-13(32)36-12-23-25(38-15(3)34)26(39-16(4)35)24(37-14(2)33)22(40-23)10-19-9-20(21(11-30)27(28)31-19)17-5-7-18(29)8-6-17/h5-9,22-26H,10,12H2,1-4H3/t22-,23+,24-,25+,26+/m0/s1
• InChIKey: WSUUHMNTRAXDGV-NQUGZWMISA-N
• XLogP: 3.08
• TPSA: 151.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate (CID 53473353) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)c(C#N)c(Cl)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is WSUUHMNTRAXDGV-NQUGZWMISA-N. The full InChI is InChI=1S/C27H26ClFN2O9/c1-13(32)36-12-23-25(38-15(3)34)26(39-16(4)35)24(37-14(2)33)22(40-23)10-19-9-20(21(11-30)27(28)31-19)17-5-7-18(29)8-6-17/h5-9,22-26H,10,12H2,1-4H3/t22-,23+,24-,25+,26+/m0/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 576.96 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[6-chloro-5-cyano-4-(4-fluorophenyl)-2-pyridinyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 53473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).