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

C25H29N3O12 — CID 71497168

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

methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (PubChem CID 71497168) has the molecular formula C25H29N3O12 and a molecular weight of 563.52 g/mol. Its IUPAC name is methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
• PubChem CID: 71497168
• Molecular Formula: C25H29N3O12
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.18
• IUPAC Name: methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-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)c1
• InChI: InChI=1S/C25H29N3O12/c1-13(29)35-12-20-21(37-14(2)30)22(38-15(3)31)23(39-16(4)32)25(40-20)36-11-18-10-28(27-26-18)19-8-6-7-17(9-19)24(33)34-5/h6-10,20-23,25H,11-12H2,1-5H3/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: IXFMDVXLXGBRTI-BZDYCCQFSA-N
• XLogP: 0.65
• TPSA: 180.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	0.65
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 methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

The IUPAC name of methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (CID 71497168) is methyl 3-[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 methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?

The canonical SMILES for methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate is COC(=O)c1cccc(-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)c1.

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

The InChIKey is IXFMDVXLXGBRTI-BZDYCCQFSA-N. The full InChI is InChI=1S/C25H29N3O12/c1-13(29)35-12-20-21(37-14(2)30)22(38-15(3)31)23(39-16(4)32)25(40-20)36-11-18-10-28(27-26-18)19-8-6-7-17(9-19)24(33)34-5/h6-10,20-23,25H,11-12H2,1-5H3/t20-,21-,22+,23+,25+/m1/s1.

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

methyl 3-[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 563.52 g/mol, XLogP of 0.65, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[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 71497168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).