[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite

C40H44ClN2O9PSi — CID 10605306

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite (PubChem CID 10605306) has the molecular formula C40H44ClN2O9PSi and a molecular weight of 791.31 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite
• PubChem CID: 10605306
• Molecular Formula: C40H44ClN2O9PSi
• Molecular Weight: 791.31 g/mol
• Exact Mass: 790.22
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(Oc2ccc(Cl)cc2)O[Si](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H44ClN2O9PSi/c1-27-25-43(39(45)42-38(27)44)37-24-35(51-53(52-54(4,5)6)50-34-22-16-31(41)17-23-34)36(49-37)26-48-40(28-10-8-7-9-11-28,29-12-18-32(46-2)19-13-29)30-14-20-33(47-3)21-15-30/h7-23,25,35-37H,24,26H2,1-6H3,(H,42,44,45)/t35-,36+,37+,53?/m0/s1
• InChIKey: BUWKTNZRJCMFBO-CEXSRUIHSA-N
• XLogP: 8.35
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.31
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite (CID 10605306) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(Oc2ccc(Cl)cc2)O[Si](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite?

The InChIKey is BUWKTNZRJCMFBO-CEXSRUIHSA-N. The full InChI is InChI=1S/C40H44ClN2O9PSi/c1-27-25-43(39(45)42-38(27)44)37-24-35(51-53(52-54(4,5)6)50-34-22-16-31(41)17-23-34)36(49-37)26-48-40(28-10-8-7-9-11-28,29-12-18-32(46-2)19-13-29)30-14-20-33(47-3)21-15-30/h7-23,25,35-37H,24,26H2,1-6H3,(H,42,44,45)/t35-,36+,37+,53?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite has a molecular weight of 791.31 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-chlorophenyl) trimethylsilyl phosphite is sourced from PubChem (CID 10605306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).