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

C16H19NO11S2 — CID 10367218

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate (PubChem CID 10367218) has the molecular formula C16H19NO11S2 and a molecular weight of 465.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate
• PubChem CID: 10367218
• Molecular Formula: C16H19NO11S2
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.04
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](n2c(=O)ssc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H19NO11S2/c1-6(18)24-5-10-12(25-7(2)19)13(26-8(3)20)11(14(28-10)27-9(4)21)17-15(22)29-30-16(17)23/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: WXAJFIMICVURNT-DHGKCCLASA-N
• XLogP: -0.41
• TPSA: 153.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate (CID 10367218) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](n2c(=O)ssc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is WXAJFIMICVURNT-DHGKCCLASA-N. The full InChI is InChI=1S/C16H19NO11S2/c1-6(18)24-5-10-12(25-7(2)19)13(26-8(3)20)11(14(28-10)27-9(4)21)17-15(22)29-30-16(17)23/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1.

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate has a molecular weight of 465.46 g/mol, XLogP of -0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10367218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).