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

C17H25NO9S2 — CID 124865291

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

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 124865291) has the molecular formula C17H25NO9S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 124865291
• Molecular Formula: C17H25NO9S2
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.10
• IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](SC(=S)N(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H25NO9S2/c1-8(19)23-7-12-13(24-9(2)20)14(25-10(3)21)15(26-11(4)22)16(27-12)29-17(28)18(5)6/h12-16H,7H2,1-6H3/t12-,13+,14+,15+,16+/m0/s1
• InChIKey: FBQYBXQYUKZNKC-UYJHQMFVSA-N
• XLogP: 0.65
• TPSA: 117.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	0.65
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate (CID 124865291) is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is FBQYBXQYUKZNKC-UYJHQMFVSA-N. The full InChI is InChI=1S/C17H25NO9S2/c1-8(19)23-7-12-13(24-9(2)20)14(25-10(3)21)15(26-11(4)22)16(27-12)29-17(28)18(5)6/h12-16H,7H2,1-6H3/t12-,13+,14+,15+,16+/m0/s1.

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

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 451.52 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(dimethylcarbamothioylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124865291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).