6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid

C11H12O9 — CID 90219131

IUPAC6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid
SMILESO=C(O)C1CC2(C(=O)O)CC(OC2C(=O)O)C1C(=O)O
InChIInChI=1S/C11H12O9/c12-7(13)3-1-11(10(18)19)2-4(5(3)8(14)15)20-6(11)9(16)17/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyJMLAVPOPOUJBJW-UHFFFAOYSA-N
MW288.21 g/mol
LogP-0.90
Rot. Bonds4

About 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid

6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid (PubChem CID 90219131) has the molecular formula C11H12O9 and a molecular weight of 288.21 g/mol. Its IUPAC name is 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid.

Molecular Properties

Compound Name6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid
PubChem CID90219131
Molecular FormulaC11H12O9
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid
SMILESO=C(O)C1CC2(C(=O)O)CC(OC2C(=O)O)C1C(=O)O
InChIInChI=1S/C11H12O9/c12-7(13)3-1-11(10(18)19)2-4(5(3)8(14)15)20-6(11)9(16)17/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyJMLAVPOPOUJBJW-UHFFFAOYSA-N
XLogP-0.90
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 ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid?
The IUPAC name of 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid (CID 90219131) is 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid.
What is the SMILES notation for 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid?
The canonical SMILES for 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid is O=C(O)C1CC2(C(=O)O)CC(OC2C(=O)O)C1C(=O)O.
What is the InChIKey of 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid?
The InChIKey is JMLAVPOPOUJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O9/c12-7(13)3-1-11(10(18)19)2-4(5(3)8(14)15)20-6(11)9(16)17/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid?
6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid has a molecular weight of 288.21 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid is sourced from PubChem (CID 90219131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).