dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate

C33H43N3O21S — CID 11468560

About dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate

dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate (PubChem CID 11468560) has the molecular formula C33H43N3O21S and a molecular weight of 849.77 g/mol. Its IUPAC name is dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate
• PubChem CID: 11468560
• Molecular Formula: C33H43N3O21S
• Molecular Weight: 849.77 g/mol
• Exact Mass: 849.21
• IUPAC Name: dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate
• SMILES: COC(=O)c1nnn(CS[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1C(=O)OC
• InChI: InChI=1S/C33H43N3O21S/c1-13(37)48-10-20-24(50-15(3)39)26(51-16(4)40)28(53-18(6)42)32(55-20)57-25-21(11-49-14(2)38)56-33(29(54-19(7)43)27(25)52-17(5)41)58-12-36-23(31(45)47-9)22(34-35-36)30(44)46-8/h20-21,24-29,32-33H,10-12H2,1-9H3/t20-,21-,24+,25-,26+,27+,28-,29-,32+,33+/m1/s1
• InChIKey: PSYLBOSNBHNJLC-YRHVTPJGSA-N
• XLogP: -0.84
• TPSA: 295.10 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.77
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate (CID 11468560) is dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CS[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1C(=O)OC.

What is the InChIKey of dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate?

The InChIKey is PSYLBOSNBHNJLC-YRHVTPJGSA-N. The full InChI is InChI=1S/C33H43N3O21S/c1-13(37)48-10-20-24(50-15(3)39)26(51-16(4)40)28(53-18(6)42)32(55-20)57-25-21(11-49-14(2)38)56-33(29(54-19(7)43)27(25)52-17(5)41)58-12-36-23(31(45)47-9)22(34-35-36)30(44)46-8/h20-21,24-29,32-33H,10-12H2,1-9H3/t20-,21-,24+,25-,26+,27+,28-,29-,32+,33+/m1/s1.

What are the key properties of dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate?

dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate has a molecular weight of 849.77 g/mol, XLogP of -0.84, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 11468560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).