1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C32H32ClFN2O6 — CID 175677956

About 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 175677956) has the molecular formula C32H32ClFN2O6 and a molecular weight of 595.07 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 175677956
• Molecular Formula: C32H32ClFN2O6
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.19
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3Cl)c2=O)cc1
• InChI: InChI=1S/C32H32ClFN2O6/c1-39-26-14-12-23(13-15-26)18-36-27(37)16-17-35(31(36)38)30-28(33)29(41-20-25-10-6-3-7-11-25)32(21-34,42-30)22-40-19-24-8-4-2-5-9-24/h2-17,28-30H,18-22H2,1H3/t28-,29+,30-,32-/m1/s1
• InChIKey: WCDWAIMIZJDFCU-FHRWSLRQSA-N
• XLogP: 4.71
• TPSA: 80.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 175677956) is 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@](CF)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3Cl)c2=O)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is WCDWAIMIZJDFCU-FHRWSLRQSA-N. The full InChI is InChI=1S/C32H32ClFN2O6/c1-39-26-14-12-23(13-15-26)18-36-27(37)16-17-35(31(36)38)30-28(33)29(41-20-25-10-6-3-7-11-25)32(21-34,42-30)22-40-19-24-8-4-2-5-9-24/h2-17,28-30H,18-22H2,1H3/t28-,29+,30-,32-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 595.07 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175677956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).