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

C17H23NO10S — CID 11711727

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

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate (PubChem CID 11711727) has the molecular formula C17H23NO10S and a molecular weight of 433.44 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate
• PubChem CID: 11711727
• Molecular Formula: C17H23NO10S
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.10
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]([S@@](=O)CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H23NO10S/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)29(23)7-5-6-18/h13-17H,5,7-8H2,1-4H3/t13-,14-,15+,16+,17+,29+/m1/s1
• InChIKey: NKLXPOCEODKYEX-DGGLZRIFSA-N
• XLogP: -0.27
• TPSA: 155.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate (CID 11711727) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is NKLXPOCEODKYEX-DGGLZRIFSA-N. The full InChI is InChI=1S/C17H23NO10S/c1-9(19)24-8-13-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13)29(23)7-5-6-18/h13-17H,5,7-8H2,1-4H3/t13-,14-,15+,16+,17+,29+/m1/s1.

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

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate has a molecular weight of 433.44 g/mol, XLogP of -0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(S)-2-cyanoethylsulfinyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11711727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).