methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

C15H19N3O9 — CID 91239325

About methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 91239325) has the molecular formula C15H19N3O9 and a molecular weight of 385.33 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 91239325
• Molecular Formula: C15H19N3O9
• Molecular Weight: 385.33 g/mol
• Exact Mass: 385.11
• IUPAC Name: methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1ncnn1C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C15H19N3O9/c1-7(19)24-5-10-11(25-8(2)20)12(26-9(3)21)14(27-10)18-13(15(22)23-4)16-6-17-18/h6,10-12,14H,5H2,1-4H3/t10-,11-,12-,14?/m1/s1
• InChIKey: HEOMJLCCXYSIGI-ZXRVKKJVSA-N
• XLogP: -0.61
• TPSA: 145.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.33
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 91239325) is methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The InChIKey is HEOMJLCCXYSIGI-ZXRVKKJVSA-N. The full InChI is InChI=1S/C15H19N3O9/c1-7(19)24-5-10-11(25-8(2)20)12(26-9(3)21)14(27-10)18-13(15(22)23-4)16-6-17-18/h6,10-12,14H,5H2,1-4H3/t10-,11-,12-,14?/m1/s1.

What are the key properties of methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 385.33 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 91239325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).