6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C7H8O4 — CID 130002696

IUPAC6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CC(=O)C1O2
InChIInChI=1S/C7H8O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-4,6H,1-2H2,(H,9,10)
InChIKeyQRADTXZVQNFLSA-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.18
Rot. Bonds1

About 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 130002696) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID130002696
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CC(=O)C1O2
InChIInChI=1S/C7H8O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-4,6H,1-2H2,(H,9,10)
InChIKeyQRADTXZVQNFLSA-UHFFFAOYSA-N
XLogP-0.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 130002696) is 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CC(=O)C1O2.
What is the InChIKey of 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QRADTXZVQNFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-4,6H,1-2H2,(H,9,10).
What are the key properties of 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 130002696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).