3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid

C20H18O11 — CID 21140128

IUPAC3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1CC2C(=O)CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(=O)C(CC2=O)C1C(=O)O
InChIInChI=1S/C20H18O11/c21-9-3-7-11(23)1-5(9)13(17(25)26)15(7)19(29)31-20(30)16-8-4-10(22)6(2-12(8)24)14(16)18(27)28/h5-8,13-16H,1-4H2,(H,25,26)(H,27,28)
InChIKeyWNGNYIREEPRCKM-UHFFFAOYSA-N
MW434.35 g/mol
LogP-0.95
Rot. Bonds4

About 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid

3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 21140128) has the molecular formula C20H18O11 and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID21140128
Molecular FormulaC20H18O11
Molecular Weight434.35 g/mol
Exact Mass434.08
IUPAC Name3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1CC2C(=O)CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(=O)C(CC2=O)C1C(=O)O
InChIInChI=1S/C20H18O11/c21-9-3-7-11(23)1-5(9)13(17(25)26)15(7)19(29)31-20(30)16-8-4-10(22)6(2-12(8)24)14(16)18(27)28/h5-8,13-16H,1-4H2,(H,25,26)(H,27,28)
InChIKeyWNGNYIREEPRCKM-UHFFFAOYSA-N
XLogP-0.95
TPSA186.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid (CID 21140128) is 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid is O=C1CC2C(=O)CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(=O)C(CC2=O)C1C(=O)O.
What is the InChIKey of 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is WNGNYIREEPRCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O11/c21-9-3-7-11(23)1-5(9)13(17(25)26)15(7)19(29)31-20(30)16-8-4-10(22)6(2-12(8)24)14(16)18(27)28/h5-8,13-16H,1-4H2,(H,25,26)(H,27,28).
What are the key properties of 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 434.35 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 21140128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).