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

C15H20F2O10S — CID 166895802

IUPAC1,1-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
SMILESCC(C)(O)C1C2CC3C(OC(=O)C31)C2OCC(=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O10S/c1-14(2,21)9-6-3-5-8(9)12(19)27-11(5)10(6)25-4-7(18)26-13(20)15(16,17)28(22,23)24/h5-6,8-11,13,20-21H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyUZKCCEUAPHMHBB-UHFFFAOYSA-N
MW430.38 g/mol
LogP-0.71
Rot. Bonds7

About 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

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 (PubChem CID 166895802) has the molecular formula C15H20F2O10S and a molecular weight of 430.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID166895802
Molecular FormulaC15H20F2O10S
Molecular Weight430.38 g/mol
Exact Mass430.07
IUPAC Name1,1-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
SMILESCC(C)(O)C1C2CC3C(OC(=O)C31)C2OCC(=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O10S/c1-14(2,21)9-6-3-5-8(9)12(19)27-11(5)10(6)25-4-7(18)26-13(20)15(16,17)28(22,23)24/h5-6,8-11,13,20-21H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyUZKCCEUAPHMHBB-UHFFFAOYSA-N
XLogP-0.71
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 5-0.71
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'}

Analyze 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 with MolForge

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Related Compounds

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
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate
CID 162504000
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163524849
2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167133764
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
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid
CID 162504091
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
2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992659
2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091853
1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992592
1,1,3,3,3-pentafluoro-2-[hydroxy-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methoxy]propane-1-sulfonic acid
CID 130305711
1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
CID 160651887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C1C2CC3C(OC(=O)C31)C2OCC(=O)OC(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is UZKCCEUAPHMHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O10S/c1-14(2,21)9-6-3-5-8(9)12(19)27-11(5)10(6)25-4-7(18)26-13(20)15(16,17)28(22,23)24/h5-6,8-11,13,20-21H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 430.38 g/mol, XLogP of -0.71, 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-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 166895802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).