1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid

C16H22F2O10S — CID 166895930

IUPAC1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid
SMILESO=C(COC1CC(C2(O)CCCC2)C2CC1OC2=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O10S/c17-16(18,29(23,24)25)14(21)28-12(19)7-26-10-6-9(15(22)3-1-2-4-15)8-5-11(10)27-13(8)20/h8-11,14,21-22H,1-7H2,(H,23,24,25)
InChIKeyZWYIRTFUUMTMCW-UHFFFAOYSA-N
MW444.41 g/mol
LogP-0.03
Rot. Bonds7

About 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid

1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid (PubChem CID 166895930) has the molecular formula C16H22F2O10S and a molecular weight of 444.41 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid
PubChem CID166895930
Molecular FormulaC16H22F2O10S
Molecular Weight444.41 g/mol
Exact Mass444.09
IUPAC Name1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid
SMILESO=C(COC1CC(C2(O)CCCC2)C2CC1OC2=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O10S/c17-16(18,29(23,24)25)14(21)28-12(19)7-26-10-6-9(15(22)3-1-2-4-15)8-5-11(10)27-13(8)20/h8-11,14,21-22H,1-7H2,(H,23,24,25)
InChIKeyZWYIRTFUUMTMCW-UHFFFAOYSA-N
XLogP-0.03
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid
CID 166896000
1,1-difluoro-2-hydroxy-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxyethanesulfonic acid
CID 166895802
2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163687896
1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 163536689
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895908
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163709312
1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid
CID 166895895

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid (CID 166895930) is 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid is O=C(COC1CC(C2(O)CCCC2)C2CC1OC2=O)OC(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid?
The InChIKey is ZWYIRTFUUMTMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O10S/c17-16(18,29(23,24)25)14(21)28-12(19)7-26-10-6-9(15(22)3-1-2-4-15)8-5-11(10)27-13(8)20/h8-11,14,21-22H,1-7H2,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid has a molecular weight of 444.41 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 166895930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).