2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C18H22F2O9S — CID 88942340

IUPAC2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C18H22F2O9S/c1-2-17(5-3-4-6-17)29-15(22)11-9-7-8-10(11)14(21)27-12(8)13(9)28-16(23)18(19,20)30(24,25)26/h8-13H,2-7H2,1H3,(H,24,25,26)
InChIKeyVOTMFIZAHZAIKW-UHFFFAOYSA-N
MW452.43 g/mol
LogP1.45
Rot. Bonds6

About 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88942340) has the molecular formula C18H22F2O9S and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88942340
Molecular FormulaC18H22F2O9S
Molecular Weight452.43 g/mol
Exact Mass452.10
IUPAC Name2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C18H22F2O9S/c1-2-17(5-3-4-6-17)29-15(22)11-9-7-8-10(11)14(21)27-12(8)13(9)28-16(23)18(19,20)30(24,25)26/h8-13H,2-7H2,1H3,(H,24,25,26)
InChIKeyVOTMFIZAHZAIKW-UHFFFAOYSA-N
XLogP1.45
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88942340) is 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is VOTMFIZAHZAIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O9S/c1-2-17(5-3-4-6-17)29-15(22)11-9-7-8-10(11)14(21)27-12(8)13(9)28-16(23)18(19,20)30(24,25)26/h8-13H,2-7H2,1H3,(H,24,25,26).
What are the key properties of 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 452.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88942340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).