ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate

C26H31N3O12 — CID 71497303

About ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate

ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (PubChem CID 71497303) has the molecular formula C26H31N3O12 and a molecular weight of 577.54 g/mol. Its IUPAC name is ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
• PubChem CID: 71497303
• Molecular Formula: C26H31N3O12
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.19
• IUPAC Name: ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2cc(CO[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nn2)cc1
• InChI: InChI=1S/C26H31N3O12/c1-6-35-25(34)18-7-9-20(10-8-18)29-11-19(27-28-29)12-37-26-24(40-17(5)33)23(39-16(4)32)22(38-15(3)31)21(41-26)13-36-14(2)30/h7-11,21-24,26H,6,12-13H2,1-5H3/t21-,22-,23+,24+,26+/m1/s1
• InChIKey: QDLALRMHIWVQGO-XRKIENNPSA-N
• XLogP: 1.04
• TPSA: 180.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (CID 71497303) is ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(CO[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nn2)cc1.

What is the InChIKey of ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

The InChIKey is QDLALRMHIWVQGO-XRKIENNPSA-N. The full InChI is InChI=1S/C26H31N3O12/c1-6-35-25(34)18-7-9-20(10-8-18)29-11-19(27-28-29)12-37-26-24(40-17(5)33)23(39-16(4)32)22(38-15(3)31)21(41-26)13-36-14(2)30/h7-11,21-24,26H,6,12-13H2,1-5H3/t21-,22-,23+,24+,26+/m1/s1.

What are the key properties of ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate has a molecular weight of 577.54 g/mol, XLogP of 1.04, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate is sourced from PubChem (CID 71497303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).