1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid

C23H30F2O12S — CID 154992644

About 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid (PubChem CID 154992644) has the molecular formula C23H30F2O12S and a molecular weight of 568.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid
• PubChem CID: 154992644
• Molecular Formula: C23H30F2O12S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.14
• IUPAC Name: 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid
• SMILES: CC(OC(=O)CCC(=O)OC1CC(C(=O)OC2(C3CC4CCC3O4)CCCC2)OC1=O)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C23H30F2O12S/c1-12(23(24,25)38(30,31)32)33-18(26)6-7-19(27)35-16-11-17(36-20(16)28)21(29)37-22(8-2-3-9-22)14-10-13-4-5-15(14)34-13/h12-17H,2-11H2,1H3,(H,30,31,32)
• InChIKey: YPIIIPOBNRNWGD-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid (CID 154992644) is 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid is CC(OC(=O)CCC(=O)OC1CC(C(=O)OC2(C3CC4CCC3O4)CCCC2)OC1=O)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid?

The InChIKey is YPIIIPOBNRNWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O12S/c1-12(23(24,25)38(30,31)32)33-18(26)6-7-19(27)35-16-11-17(36-20(16)28)21(29)37-22(8-2-3-9-22)14-10-13-4-5-15(14)34-13/h12-17H,2-11H2,1H3,(H,30,31,32).

What are the key properties of 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 568.54 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[5-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 154992644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).