1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid

C23H28F2O11S — CID 88946649

IUPAC1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESO=C(COC12CC3CC(O)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C23H28F2O11S/c24-23(25,37(30,31)32)10-33-19(28)20-3-11-4-21(29,7-20)9-22(5-11,8-20)34-6-15(26)35-16-12-1-13-14(2-12)18(27)36-17(13)16/h11-14,16-17,29H,1-10H2,(H,30,31,32)
InChIKeyCPLULVSYRBMLLJ-UHFFFAOYSA-N
MW550.53 g/mol
LogP0.97
Rot. Bonds8

About 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 88946649) has the molecular formula C23H28F2O11S and a molecular weight of 550.53 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID88946649
Molecular FormulaC23H28F2O11S
Molecular Weight550.53 g/mol
Exact Mass550.13
IUPAC Name1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESO=C(COC12CC3CC(O)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C23H28F2O11S/c24-23(25,37(30,31)32)10-33-19(28)20-3-11-4-21(29,7-20)9-22(5-11,8-20)34-6-15(26)35-16-12-1-13-14(2-12)18(27)36-17(13)16/h11-14,16-17,29H,1-10H2,(H,30,31,32)
InChIKeyCPLULVSYRBMLLJ-UHFFFAOYSA-N
XLogP0.97
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid with MolForge

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Related Compounds

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
CID 58264832
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
CID 159541953
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 157241948
2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 158703331
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
1,1,2,2-tetrafluoro-4-[2-methyl-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butan-2-yl]oxybutane-1-sulfonic acid
CID 176875293
1,4-dioxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 155243464
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid (CID 88946649) is 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid is O=C(COC12CC3CC(O)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is CPLULVSYRBMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O11S/c24-23(25,37(30,31)32)10-33-19(28)20-3-11-4-21(29,7-20)9-22(5-11,8-20)34-6-15(26)35-16-12-1-13-14(2-12)18(27)36-17(13)16/h11-14,16-17,29H,1-10H2,(H,30,31,32).
What are the key properties of 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 550.53 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 88946649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).