diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate

C34H40ClN3O10Si — CID 151512036

About diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate (PubChem CID 151512036) has the molecular formula C34H40ClN3O10Si and a molecular weight of 714.24 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate
• PubChem CID: 151512036
• Molecular Formula: C34H40ClN3O10Si
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.22
• IUPAC Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3ccc(Cl)nc32)[C@H](OC(C)=O)[C@]1(C#C[Si](C)(C)C)OC(C)=O)C(=O)OCC
• InChI: InChI=1S/C34H40ClN3O10Si/c1-8-43-31(41)34(32(42)44-9-2,19-24-13-11-10-12-14-24)45-20-26-33(48-23(4)40,17-18-49(5,6)7)28(46-22(3)39)30(47-26)38-21-36-25-15-16-27(35)37-29(25)38/h10-16,21,26,28,30H,8-9,19-20H2,1-7H3/t26-,28+,30-,33-/m1/s1
• InChIKey: PSRCWHIXPPDOFY-VSZRMKPRSA-N
• XLogP: 4.22
• TPSA: 154.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate (CID 151512036) is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate.

What is the SMILES notation for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate?

The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3ccc(Cl)nc32)[C@H](OC(C)=O)[C@]1(C#C[Si](C)(C)C)OC(C)=O)C(=O)OCC.

What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate?

The InChIKey is PSRCWHIXPPDOFY-VSZRMKPRSA-N. The full InChI is InChI=1S/C34H40ClN3O10Si/c1-8-43-31(41)34(32(42)44-9-2,19-24-13-11-10-12-14-24)45-20-26-33(48-23(4)40,17-18-49(5,6)7)28(46-22(3)39)30(47-26)38-21-36-25-15-16-27(35)37-29(25)38/h10-16,21,26,28,30H,8-9,19-20H2,1-7H3/t26-,28+,30-,33-/m1/s1.

What are the key properties of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate?

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate has a molecular weight of 714.24 g/mol, XLogP of 4.22, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-chloroimidazo[4,5-b]pyridin-3-yl)-3-(2-trimethylsilylethynyl)oxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 151512036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).