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

C23H30F2O9S — CID 170092198

IUPAC2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H30F2O9S/c1-2-22(11-4-9-3-10(6-11)7-12(22)5-9)34-20(27)16-14-8-13-15(16)19(26)32-17(13)18(14)33-21(28)23(24,25)35(29,30)31/h9-18,21,28H,2-8H2,1H3,(H,29,30,31)
InChIKeyTXFBJWXHOZGKFF-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.13
Rot. Bonds7

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

2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 170092198) has the molecular formula C23H30F2O9S and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID170092198
Molecular FormulaC23H30F2O9S
Molecular Weight520.55 g/mol
Exact Mass520.16
IUPAC Name2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H30F2O9S/c1-2-22(11-4-9-3-10(6-11)7-12(22)5-9)34-20(27)16-14-8-13-15(16)19(26)32-17(13)18(14)33-21(28)23(24,25)35(29,30)31/h9-18,21,28H,2-8H2,1H3,(H,29,30,31)
InChIKeyTXFBJWXHOZGKFF-UHFFFAOYSA-N
XLogP2.13
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 170092198) is 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is TXFBJWXHOZGKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O9S/c1-2-22(11-4-9-3-10(6-11)7-12(22)5-9)34-20(27)16-14-8-13-15(16)19(26)32-17(13)18(14)33-21(28)23(24,25)35(29,30)31/h9-18,21,28H,2-8H2,1H3,(H,29,30,31).
What are the key properties of 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 520.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 170092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).