[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate

C34H29F4O9P — CID 71261955

About [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate

[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate (PubChem CID 71261955) has the molecular formula C34H29F4O9P and a molecular weight of 688.56 g/mol. Its IUPAC name is [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate.

Molecular Properties

• Compound Name: [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
• PubChem CID: 71261955
• Molecular Formula: C34H29F4O9P
• Molecular Weight: 688.56 g/mol
• Exact Mass: 688.15
• IUPAC Name: [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
• SMILES: O=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccc(F)cc2)OCc2ccc(F)cc2)C(OCc2ccc(F)cc2)=C1OCc1ccc(F)cc1
• InChI: InChI=1S/C34H29F4O9P/c35-26-9-1-22(2-10-26)18-42-32-31(46-34(40)33(32)43-19-23-3-11-27(36)12-4-23)30(17-39)47-48(41,44-20-24-5-13-28(37)14-6-24)45-21-25-7-15-29(38)16-8-25/h1-16,30-31,39H,17-21H2/t30-,31+/m0/s1
• InChIKey: XLPRUDRAILEYBS-IOWSJCHKSA-N
• XLogP: 7.03
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate?

The IUPAC name of [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate (CID 71261955) is [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate.

What is the SMILES notation for [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate?

The canonical SMILES for [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate is O=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccc(F)cc2)OCc2ccc(F)cc2)C(OCc2ccc(F)cc2)=C1OCc1ccc(F)cc1.

What is the InChIKey of [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate?

The InChIKey is XLPRUDRAILEYBS-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H29F4O9P/c35-26-9-1-22(2-10-26)18-42-32-31(46-34(40)33(32)43-19-23-3-11-27(36)12-4-23)30(17-39)47-48(41,44-20-24-5-13-28(37)14-6-24)45-21-25-7-15-29(38)16-8-25/h1-16,30-31,39H,17-21H2/t30-,31+/m0/s1.

What are the key properties of [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate?

[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate has a molecular weight of 688.56 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate is sourced from PubChem (CID 71261955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).