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

C18H22F2O12S — CID 154992592

IUPAC1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H22F2O12S/c1-7(18(19,20)33(25,26)27)30-10(21)3-4-11(22)31-14-8-5-9-13(17(24)32-15(9)14)12(8)16(23)29-6-28-2/h7-9,12-15H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyNGNDROFMJJGGOO-UHFFFAOYSA-N
MW500.43 g/mol
LogP0.05
Rot. Bonds10

About 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

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 (PubChem CID 154992592) has the molecular formula C18H22F2O12S and a molecular weight of 500.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
PubChem CID154992592
Molecular FormulaC18H22F2O12S
Molecular Weight500.43 g/mol
Exact Mass500.08
IUPAC Name1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H22F2O12S/c1-7(18(19,20)33(25,26)27)30-10(21)3-4-11(22)31-14-8-5-9-13(17(24)32-15(9)14)12(8)16(23)29-6-28-2/h7-9,12-15H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyNGNDROFMJJGGOO-UHFFFAOYSA-N
XLogP0.05
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is NGNDROFMJJGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O12S/c1-7(18(19,20)33(25,26)27)30-10(21)3-4-11(22)31-14-8-5-9-13(17(24)32-15(9)14)12(8)16(23)29-6-28-2/h7-9,12-15H,3-6H2,1-2H3,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 500.43 g/mol, XLogP of 0.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154992592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).