[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C34H40BrN3O17 — CID 102501469

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102501469) has the molecular formula C34H40BrN3O17 and a molecular weight of 842.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102501469
• Molecular Formula: C34H40BrN3O17
• Molecular Weight: 842.60 g/mol
• Exact Mass: 841.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](Cn3cc(-c4ccc(Br)cc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H40BrN3O17/c1-16(39)46-14-27-28(48-18(3)41)30(50-20(5)43)31(51-21(6)44)33(53-27)55-34(15-47-17(2)40)32(52-22(7)45)29(49-19(4)42)26(54-34)13-38-12-25(36-37-38)23-8-10-24(35)11-9-23/h8-12,26-33H,13-15H2,1-7H3/t26-,27-,28-,29-,30+,31-,32+,33-,34+/m1/s1
• InChIKey: RUKFDJSDIRJTGC-YYINJYSHSA-N
• XLogP: 1.33
• TPSA: 242.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.60
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102501469) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](Cn3cc(-c4ccc(Br)cc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[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-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is RUKFDJSDIRJTGC-YYINJYSHSA-N. The full InChI is InChI=1S/C34H40BrN3O17/c1-16(39)46-14-27-28(48-18(3)41)30(50-20(5)43)31(51-21(6)44)33(53-27)55-34(15-47-17(2)40)32(52-22(7)45)29(49-19(4)42)26(54-34)13-38-12-25(36-37-38)23-8-10-24(35)11-9-23/h8-12,26-33H,13-15H2,1-7H3/t26-,27-,28-,29-,30+,31-,32+,33-,34+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 842.60 g/mol, XLogP of 1.33, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102501469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).