1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

C20H26F2O13S — CID 154992478

IUPAC1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C20H26F2O13S/c1-7(2)19(30-4)35-18(26)12-11-14-16(34-17(11)25)15(13(12)33-14)32-10(24)6-5-9(23)31-8(3)20(21,22)36(27,28)29/h7-8,11-16,19H,5-6H2,1-4H3,(H,27,28,29)
InChIKeyOGWPVMYEILBDEZ-UHFFFAOYSA-N
MW544.48 g/mol
LogP0.20
Rot. Bonds11

About 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (PubChem CID 154992478) has the molecular formula C20H26F2O13S and a molecular weight of 544.48 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
PubChem CID154992478
Molecular FormulaC20H26F2O13S
Molecular Weight544.48 g/mol
Exact Mass544.11
IUPAC Name1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(C)C
InChIInChI=1S/C20H26F2O13S/c1-7(2)19(30-4)35-18(26)12-11-14-16(34-17(11)25)15(13(12)33-14)32-10(24)6-5-9(23)31-8(3)20(21,22)36(27,28)29/h7-8,11-16,19H,5-6H2,1-4H3,(H,27,28,29)
InChIKeyOGWPVMYEILBDEZ-UHFFFAOYSA-N
XLogP0.20
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[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-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (CID 154992478) is 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[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-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[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-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is COC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(C)C.
What is the InChIKey of 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The InChIKey is OGWPVMYEILBDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O13S/c1-7(2)19(30-4)35-18(26)12-11-14-16(34-17(11)25)15(13(12)33-14)32-10(24)6-5-9(23)31-8(3)20(21,22)36(27,28)29/h7-8,11-16,19H,5-6H2,1-4H3,(H,27,28,29).
What are the key properties of 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 544.48 g/mol, XLogP of 0.20, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 154992478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).