[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate

C40H42N2O7Si — CID 122225769

About [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate (PubChem CID 122225769) has the molecular formula C40H42N2O7Si and a molecular weight of 690.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
• PubChem CID: 122225769
• Molecular Formula: C40H42N2O7Si
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.28
• IUPAC Name: [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
• SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C40H42N2O7Si/c1-28-25-42(39(45)41-36(28)43)37-35(49-38(44)30-19-11-6-12-20-30)34(46-26-29-17-9-5-10-18-29)33(48-37)27-47-50(40(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-25,33-35,37H,26-27H2,1-4H3,(H,41,43,45)/t33-,34-,35-,37-/m1/s1
• InChIKey: JRALCSANXOWSLG-OEPYUYADSA-N
• XLogP: 5.13
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate (CID 122225769) is [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate is Cc1cn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate?

The InChIKey is JRALCSANXOWSLG-OEPYUYADSA-N. The full InChI is InChI=1S/C40H42N2O7Si/c1-28-25-42(39(45)41-36(28)43)37-35(49-38(44)30-19-11-6-12-20-30)34(46-26-29-17-9-5-10-18-29)33(48-37)27-47-50(40(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-25,33-35,37H,26-27H2,1-4H3,(H,41,43,45)/t33-,34-,35-,37-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate?

[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate has a molecular weight of 690.87 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 122225769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).