8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid

C12H12O7 — CID 87483610

IUPAC8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2C3CC(C(=O)OC3=O)C12
InChIInChI=1S/C12H12O7/c13-9(14)3-1-4(10(15)16)8-6-2-5(7(3)8)11(17)19-12(6)18/h3-8H,1-2H2,(H,13,14)(H,15,16)
InChIKeyXIYOHEJHPORHKY-UHFFFAOYSA-N
MW268.22 g/mol
LogP-0.26
Rot. Bonds2

About 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid

8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid (PubChem CID 87483610) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
PubChem CID87483610
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2C3CC(C(=O)OC3=O)C12
InChIInChI=1S/C12H12O7/c13-9(14)3-1-4(10(15)16)8-6-2-5(7(3)8)11(17)19-12(6)18/h3-8H,1-2H2,(H,13,14)(H,15,16)
InChIKeyXIYOHEJHPORHKY-UHFFFAOYSA-N
XLogP-0.26
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid?
The IUPAC name of 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid (CID 87483610) is 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid.
What is the SMILES notation for 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid?
The canonical SMILES for 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid is O=C(O)C1CC(C(=O)O)C2C3CC(C(=O)OC3=O)C12.
What is the InChIKey of 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid?
The InChIKey is XIYOHEJHPORHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c13-9(14)3-1-4(10(15)16)8-6-2-5(7(3)8)11(17)19-12(6)18/h3-8H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid?
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid has a molecular weight of 268.22 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid is sourced from PubChem (CID 87483610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).