1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C44H50N2O8Si — CID 10652728

About 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10652728) has the molecular formula C44H50N2O8Si and a molecular weight of 762.98 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10652728
• Molecular Formula: C44H50N2O8Si
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.33
• IUPAC Name: 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[Si](CC)(CC)O[C@@]1(C(=O)c2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C44H50N2O8Si/c1-7-55(8-2,9-3)54-43(40(47)32-16-12-10-13-17-32)28-39(46-29-31(4)41(48)45-42(46)49)53-38(43)30-52-44(33-18-14-11-15-19-33,34-20-24-36(50-5)25-21-34)35-22-26-37(51-6)27-23-35/h10-27,29,38-39H,7-9,28,30H2,1-6H3,(H,45,48,49)/t38-,39-,43+/m1/s1
• InChIKey: KWMDAAKVLSSVNZ-FOPYAIDXSA-N
• XLogP: 7.80
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10652728) is 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[Si](CC)(CC)O[C@@]1(C(=O)c2ccccc2)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is KWMDAAKVLSSVNZ-FOPYAIDXSA-N. The full InChI is InChI=1S/C44H50N2O8Si/c1-7-55(8-2,9-3)54-43(40(47)32-16-12-10-13-17-32)28-39(46-29-31(4)41(48)45-42(46)49)53-38(43)30-52-44(33-18-14-11-15-19-33,34-20-24-36(50-5)25-21-34)35-22-26-37(51-6)27-23-35/h10-27,29,38-39H,7-9,28,30H2,1-6H3,(H,45,48,49)/t38-,39-,43+/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 762.98 g/mol, XLogP of 7.80, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10652728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).