[4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium

C23H44F2O5PSi+ — CID 91431850

About [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium

[4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium (PubChem CID 91431850) has the molecular formula C23H44F2O5PSi+ and a molecular weight of 497.66 g/mol. Its IUPAC name is [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium.

Molecular Properties

• Compound Name: [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium
• PubChem CID: 91431850
• Molecular Formula: C23H44F2O5PSi+
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.27
• IUPAC Name: [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium
• SMILES: CCCCC(F)(F)C(CC[C@H]1C(OP)CC(O)C1CC=CCCCC(=O)OC)O[SiH2+](C)C
• InChI: InChI=1S/C23H44F2O5PSi/c1-5-6-15-23(24,25)21(30-32(3)4)14-13-18-17(19(26)16-20(18)29-31)11-9-7-8-10-12-22(27)28-2/h7,9,17-21,26H,5-6,8,10-16,31-32H2,1-4H3/q+1/t17?,18-,19?,20?,21?/m1/s1
• InChIKey: ULTMNTYSNSARQF-VGLNDMCTSA-N
• XLogP: 5.15
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium?

The IUPAC name of [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium (CID 91431850) is [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium.

What is the SMILES notation for [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium?

The canonical SMILES for [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium is CCCCC(F)(F)C(CC[C@H]1C(OP)CC(O)C1CC=CCCCC(=O)OC)O[SiH2+](C)C.

What is the InChIKey of [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium?

The InChIKey is ULTMNTYSNSARQF-VGLNDMCTSA-N. The full InChI is InChI=1S/C23H44F2O5PSi/c1-5-6-15-23(24,25)21(30-32(3)4)14-13-18-17(19(26)16-20(18)29-31)11-9-7-8-10-12-22(27)28-2/h7,9,17-21,26H,5-6,8,10-16,31-32H2,1-4H3/q+1/t17?,18-,19?,20?,21?/m1/s1.

What are the key properties of [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium?

[4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium has a molecular weight of 497.66 g/mol, XLogP of 5.15, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-1-[(1R)-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium is sourced from PubChem (CID 91431850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).