[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C27H38Cl2N3O14+ — CID 175628249

About [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 175628249) has the molecular formula C27H38Cl2N3O14+ and a molecular weight of 699.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 175628249
• Molecular Formula: C27H38Cl2N3O14+
• Molecular Weight: 699.51 g/mol
• Exact Mass: 698.17
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCOCc1c[n+](CC2O[C@@](CCl)(O[C@H]3O[C@H](COC(C)=O)[C@H](Cl)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]n1
• InChI: InChI=1S/C27H37Cl2N3O14/c1-7-38-10-18-8-32(31-30-18)9-19-22(40-14(3)34)25(43-17(6)37)27(12-28,45-19)46-26-24(42-16(5)36)23(41-15(4)35)21(29)20(44-26)11-39-13(2)33/h8,19-26H,7,9-12H2,1-6H3/p+1/t19?,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1
• InChIKey: YACGUIOBRZOHTA-SJNUDLNOSA-O
• XLogP: 0.21
• TPSA: 200.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.51
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 175628249) is [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is CCOCc1c[n+](CC2O[C@@](CCl)(O[C@H]3O[C@H](COC(C)=O)[C@H](Cl)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[nH]n1.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is YACGUIOBRZOHTA-SJNUDLNOSA-O. The full InChI is InChI=1S/C27H37Cl2N3O14/c1-7-38-10-18-8-32(31-30-18)9-19-22(40-14(3)34)25(43-17(6)37)27(12-28,45-19)46-26-24(42-16(5)36)23(41-15(4)35)21(29)20(44-26)11-39-13(2)33/h8,19-26H,7,9-12H2,1-6H3/p+1/t19?,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 699.51 g/mol, XLogP of 0.21, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R)-3,4-diacetyloxy-2-(chloromethyl)-5-[[4-(ethoxymethyl)-2H-triazol-1-ium-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 175628249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).