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

C24H32F2O13S — CID 159838061

IUPAC1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C24H32F2O13S/c1-11(2)23(7-5-4-6-8-23)39-22(30)16-15-17-20(38-21(15)29)19(18(16)37-17)36-14(28)10-34-9-13(27)35-12(3)24(25,26)40(31,32)33/h11-12,15-20H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyKDPKUXHCZLMPFE-UHFFFAOYSA-N
MW598.57 g/mol
LogP1.17
Rot. Bonds11

About 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 159838061) has the molecular formula C24H32F2O13S and a molecular weight of 598.57 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
PubChem CID159838061
Molecular FormulaC24H32F2O13S
Molecular Weight598.57 g/mol
Exact Mass598.15
IUPAC Name1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C24H32F2O13S/c1-11(2)23(7-5-4-6-8-23)39-22(30)16-15-17-20(38-21(15)29)19(18(16)37-17)36-14(28)10-34-9-13(27)35-12(3)24(25,26)40(31,32)33/h11-12,15-20H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyKDPKUXHCZLMPFE-UHFFFAOYSA-N
XLogP1.17
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 51.17
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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (CID 159838061) is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is CC(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCCC1.
What is the InChIKey of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is KDPKUXHCZLMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O13S/c1-11(2)23(7-5-4-6-8-23)39-22(30)16-15-17-20(38-21(15)29)19(18(16)37-17)36-14(28)10-34-9-13(27)35-12(3)24(25,26)40(31,32)33/h11-12,15-20H,4-10H2,1-3H3,(H,31,32,33).
What are the key properties of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-(1-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 598.57 g/mol, XLogP of 1.17, 11 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-propan-2-ylcyclohexyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159838061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).