1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid

C20H22O11S — CID 88573674

IUPAC1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
SMILESO=C(CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C20H22O11S/c21-13(28-14-6-1-8-10(3-6)18(22)30-16(8)14)5-12(32(25,26)27)20(24)29-15-7-2-9-11(4-7)19(23)31-17(9)15/h6-12,14-17H,1-5H2,(H,25,26,27)
InChIKeyYWLKMAXWJBTSAB-UHFFFAOYSA-N
MW470.45 g/mol
LogP-0.38
Rot. Bonds6

About 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid

1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid (PubChem CID 88573674) has the molecular formula C20H22O11S and a molecular weight of 470.45 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
PubChem CID88573674
Molecular FormulaC20H22O11S
Molecular Weight470.45 g/mol
Exact Mass470.09
IUPAC Name1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
SMILESO=C(CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C20H22O11S/c21-13(28-14-6-1-8-10(3-6)18(22)30-16(8)14)5-12(32(25,26)27)20(24)29-15-7-2-9-11(4-7)19(23)31-17(9)15/h6-12,14-17H,1-5H2,(H,25,26,27)
InChIKeyYWLKMAXWJBTSAB-UHFFFAOYSA-N
XLogP-0.38
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid?
The IUPAC name of 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) is 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid is O=C(CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid?
The InChIKey is YWLKMAXWJBTSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O11S/c21-13(28-14-6-1-8-10(3-6)18(22)30-16(8)14)5-12(32(25,26)27)20(24)29-15-7-2-9-11(4-7)19(23)31-17(9)15/h6-12,14-17H,1-5H2,(H,25,26,27).
What are the key properties of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid?
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid has a molecular weight of 470.45 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid is sourced from PubChem (CID 88573674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).