1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C45H44F2N2O6Si — CID 169068564

About 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 169068564) has the molecular formula C45H44F2N2O6Si and a molecular weight of 774.94 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 169068564
• Molecular Formula: C45H44F2N2O6Si
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.29
• IUPAC Name: 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](n3ccc(=O)[nH]c3=O)C2(F)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H44F2N2O6Si/c1-43(2,3)56(36-21-13-7-14-22-36,37-23-15-8-16-24-37)53-31-38-40(45(46,47)41(54-38)49-30-29-39(50)48-42(49)51)55-44(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-25-27-35(52-4)28-26-34/h5-30,38,40-41H,31H2,1-4H3,(H,48,50,51)/t38-,40-,41-/m1/s1
• InChIKey: HRFOBWKHRZLFBQ-QDMAOYMRSA-N
• XLogP: 7.03
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 169068564) is 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](n3ccc(=O)[nH]c3=O)C2(F)F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is HRFOBWKHRZLFBQ-QDMAOYMRSA-N. The full InChI is InChI=1S/C45H44F2N2O6Si/c1-43(2,3)56(36-21-13-7-14-22-36,37-23-15-8-16-24-37)53-31-38-40(45(46,47)41(54-38)49-30-29-39(50)48-42(49)51)55-44(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-25-27-35(52-4)28-26-34/h5-30,38,40-41H,31H2,1-4H3,(H,48,50,51)/t38-,40-,41-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 774.94 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 169068564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).