1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C30H28F2N2O6 — CID 66797416

About 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 66797416) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 66797416
• Molecular Formula: C30H28F2N2O6
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(F)(F)C1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C30H28F2N2O6/c1-37-19-24-26(30(31,32)27(39-24)34-18-17-25(35)33-28(34)36)40-29(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(38-2)16-14-22/h3-18,24,26-27H,19H2,1-2H3,(H,33,35,36)/t24-,26?,27-/m0/s1
• InChIKey: NZAJMSVHFGNYDQ-VNBODJOOSA-N
• XLogP: 4.10
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 66797416) is 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is COC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(F)(F)C1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is NZAJMSVHFGNYDQ-VNBODJOOSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-37-19-24-26(30(31,32)27(39-24)34-18-17-25(35)33-28(34)36)40-29(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(38-2)16-14-22/h3-18,24,26-27H,19H2,1-2H3,(H,33,35,36)/t24-,26?,27-/m0/s1.

What are the key properties of 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 550.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 66797416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).