7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

C8H6O5 — CID 12611561

IUPAC7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C2C=CC1O2
InChIInChI=1S/C8H6O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyAISJHDVIGHZXAK-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.21
Rot. Bonds2

About 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (PubChem CID 12611561) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
PubChem CID12611561
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C2C=CC1O2
InChIInChI=1S/C8H6O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyAISJHDVIGHZXAK-UHFFFAOYSA-N
XLogP-0.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
2,5-Dihydro-5-oxo-2-furanacetic acid
CID 542
(S)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 10931527
2-Furanacetic acid, 2,5-dihydro-4-methyl-5-oxo-
CID 6454820
Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12234536
3-(Trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 69167990
Ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12569864
Diethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13682857
dimethyl (1R,4S)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10262521
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
(R)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 12823749
5-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 69189096

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (CID 12611561) is 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is O=C(O)C1=C(C(=O)O)C2C=CC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The InChIKey is AISJHDVIGHZXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is sourced from PubChem (CID 12611561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).