2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C23H30F2O13S — CID 154992439

About 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992439) has the molecular formula C23H30F2O13S and a molecular weight of 584.54 g/mol. Its IUPAC name is 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 154992439
• Molecular Formula: C23H30F2O13S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CCOC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C1CCCC1
• InChI: InChI=1S/C23H30F2O13S/c1-3-33-22(11-6-4-5-7-11)38-21(29)15-14-17-19(37-20(14)28)18(16(15)36-17)35-13(27)9-8-12(26)34-10(2)23(24,25)39(30,31)32/h10-11,14-19,22H,3-9H2,1-2H3,(H,30,31,32)
• InChIKey: CZDHGTNQAJKUEQ-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992439) is 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCOC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C1CCCC1.

What is the InChIKey of 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is CZDHGTNQAJKUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O13S/c1-3-33-22(11-6-4-5-7-11)38-21(29)15-14-17-19(37-20(14)28)18(16(15)36-17)35-13(27)9-8-12(26)34-10(2)23(24,25)39(30,31)32/h10-11,14-19,22H,3-9H2,1-2H3,(H,30,31,32).

What are the key properties of 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 584.54 g/mol, XLogP of 1.13, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[cyclopentyl(ethoxy)methoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).