2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid

C11H12O9 — CID 90219212

IUPAC2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid
SMILESO=C(O)C1C2COC(C1C(=O)O)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H12O9/c12-8(13)3-2-1-20-7(5(3)10(16)17)6(11(18)19)4(2)9(14)15/h2-7H,1H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyTUJVNLYXFVDGSY-UHFFFAOYSA-N
MW288.21 g/mol
LogP-1.18
Rot. Bonds4

About 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid

2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid (PubChem CID 90219212) has the molecular formula C11H12O9 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid
PubChem CID90219212
Molecular FormulaC11H12O9
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid
SMILESO=C(O)C1C2COC(C1C(=O)O)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H12O9/c12-8(13)3-2-1-20-7(5(3)10(16)17)6(11(18)19)4(2)9(14)15/h2-7H,1H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyTUJVNLYXFVDGSY-UHFFFAOYSA-N
XLogP-1.18
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
CID 27817569
(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
CID 78427034
dipotassium;oxirane-2-carboxylic acid;dihydroxide
CID 174960947
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98061036
(1R,2S,3S,4R,5S,6R)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98061037
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
CID 158871362
CID 158871362
(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
CID 130956156

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid?
The IUPAC name of 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid (CID 90219212) is 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid.
What is the SMILES notation for 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid?
The canonical SMILES for 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid is O=C(O)C1C2COC(C1C(=O)O)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid?
The InChIKey is TUJVNLYXFVDGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O9/c12-8(13)3-2-1-20-7(5(3)10(16)17)6(11(18)19)4(2)9(14)15/h2-7H,1H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid?
2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid has a molecular weight of 288.21 g/mol, XLogP of -1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]octane-5,6,7,8-tetracarboxylic acid is sourced from PubChem (CID 90219212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).