7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

C8H6O5 — CID 141208233

IUPAC7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESO=C(O)C1=CC=CC2(C(=O)O)OC12
InChIInChI=1S/C8H6O5/c9-6(10)4-2-1-3-8(7(11)12)5(4)13-8/h1-3,5H,(H,9,10)(H,11,12)
InChIKeyFRRZWMRAXACFLA-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.21
Rot. Bonds2

About 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (PubChem CID 141208233) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
PubChem CID141208233
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESO=C(O)C1=CC=CC2(C(=O)O)OC12
InChIInChI=1S/C8H6O5/c9-6(10)4-2-1-3-8(7(11)12)5(4)13-8/h1-3,5H,(H,9,10)(H,11,12)
InChIKeyFRRZWMRAXACFLA-UHFFFAOYSA-N
XLogP-0.21
TPSA87.13 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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
CID 189062
Isochorismate
CID 5460580
5-[(1-Carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 809
1,3-Bis-carboxyphenoxypropane
CID 68570691
6-Fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,3,5-tricarboxylic acid
CID 141758555
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 60147012
1,2-Dihydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 17960150
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
Dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
CID 69465936
5-Ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 70558836

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (CID 141208233) is 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is O=C(O)C1=CC=CC2(C(=O)O)OC12.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The InChIKey is FRRZWMRAXACFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-6(10)4-2-1-3-8(7(11)12)5(4)13-8/h1-3,5H,(H,9,10)(H,11,12).
What are the key properties of 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-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[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 141208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).