2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C23H31F2NO9S — CID 146557867

IUPAC2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H31F2NO9S/c1-11(23(24,25)36(31,32)33)34-22(30)17-15-10-14-16(17)20(28)26(12(2)27)18(14)19(15)35-21(29)13-8-6-4-3-5-7-9-13/h11,13-19H,3-10H2,1-2H3,(H,31,32,33)
InChIKeyRNQGGXZAGCRJPS-UHFFFAOYSA-N
MW535.56 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557867) has the molecular formula C23H31F2NO9S and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557867
Molecular FormulaC23H31F2NO9S
Molecular Weight535.56 g/mol
Exact Mass535.17
IUPAC Name2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H31F2NO9S/c1-11(23(24,25)36(31,32)33)34-22(30)17-15-10-14-16(17)20(28)26(12(2)27)18(14)19(15)35-21(29)13-8-6-4-3-5-7-9-13/h11,13-19H,3-10H2,1-2H3,(H,31,32,33)
InChIKeyRNQGGXZAGCRJPS-UHFFFAOYSA-N
XLogP2.31
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557867) is 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(=O)N1C(=O)C2C3CC(C(OC(=O)C4CCCCCCC4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is RNQGGXZAGCRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NO9S/c1-11(23(24,25)36(31,32)33)34-22(30)17-15-10-14-16(17)20(28)26(12(2)27)18(14)19(15)35-21(29)13-8-6-4-3-5-7-9-13/h11,13-19H,3-10H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 535.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).