1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid

C23H30F2O13S — CID 162260599

IUPAC1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCCCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C23H30F2O13S/c1-3-6-22(7-4-5-8-22)38-21(29)15-14-16-19(37-20(14)28)18(17(15)36-16)35-13(27)10-33-9-12(26)34-11(2)23(24,25)39(30,31)32/h11,14-19H,3-10H2,1-2H3,(H,30,31,32)
InChIKeyYFQBRDSCZZMBJH-UHFFFAOYSA-N
MW584.54 g/mol
LogP0.92
Rot. Bonds12

About 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 162260599) has the molecular formula C23H30F2O13S and a molecular weight of 584.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
PubChem CID162260599
Molecular FormulaC23H30F2O13S
Molecular Weight584.54 g/mol
Exact Mass584.14
IUPAC Name1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCCCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C23H30F2O13S/c1-3-6-22(7-4-5-8-22)38-21(29)15-14-16-19(37-20(14)28)18(17(15)36-16)35-13(27)10-33-9-12(26)34-11(2)23(24,25)39(30,31)32/h11,14-19H,3-10H2,1-2H3,(H,30,31,32)
InChIKeyYFQBRDSCZZMBJH-UHFFFAOYSA-N
XLogP0.92
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (CID 162260599) is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is CCCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is YFQBRDSCZZMBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O13S/c1-3-6-22(7-4-5-8-22)38-21(29)15-14-16-19(37-20(14)28)18(17(15)36-16)35-13(27)10-33-9-12(26)34-11(2)23(24,25)39(30,31)32/h11,14-19H,3-10H2,1-2H3,(H,30,31,32).
What are the key properties of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 584.54 g/mol, XLogP of 0.92, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 162260599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).