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

C17H23NO9S — CID 10971787

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 10971787) has the molecular formula C17H23NO9S and a molecular weight of 417.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 10971787
• Molecular Formula: C17H23NO9S
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.11
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](SCCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H23NO9S/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)28-7-5-6-18/h13-17H,5,7-8H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
• InChIKey: RYXPXWMVQWZEGA-NQNKBUKLSA-N
• XLogP: 0.72
• TPSA: 138.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	0.72
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate (CID 10971787) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is RYXPXWMVQWZEGA-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H23NO9S/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)28-7-5-6-18/h13-17H,5,7-8H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 417.44 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10971787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).