methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate

C36H34N2O9Si — CID 54002496

About methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate (PubChem CID 54002496) has the molecular formula C36H34N2O9Si and a molecular weight of 666.76 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate
• PubChem CID: 54002496
• Molecular Formula: C36H34N2O9Si
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.20
• IUPAC Name: methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate
• SMILES: COC(=O)c1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1C#C[Si](C)(C)C
• InChI: InChI=1S/C36H34N2O9Si/c1-43-36(42)29-27(20-21-48(2,3)4)22-38(37-29)32-31(47-35(41)26-18-12-7-13-19-26)30(46-34(40)25-16-10-6-11-17-25)28(45-32)23-44-33(39)24-14-8-5-9-15-24/h5-19,22,28,30-32H,23H2,1-4H3/t28-,30-,31-,32-/m1/s1
• InChIKey: KMPJGIFQIZSFRX-PYTKSMOKSA-N
• XLogP: 5.10
• TPSA: 132.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate?

The IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate (CID 54002496) is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate.

What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate?

The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate is COC(=O)c1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1C#C[Si](C)(C)C.

What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate?

The InChIKey is KMPJGIFQIZSFRX-PYTKSMOKSA-N. The full InChI is InChI=1S/C36H34N2O9Si/c1-43-36(42)29-27(20-21-48(2,3)4)22-38(37-29)32-31(47-35(41)26-18-12-7-13-19-26)30(46-34(40)25-16-10-6-11-17-25)28(45-32)23-44-33(39)24-14-8-5-9-15-24/h5-19,22,28,30-32H,23H2,1-4H3/t28-,30-,31-,32-/m1/s1.

What are the key properties of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate?

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate is sourced from PubChem (CID 54002496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).