4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C7H6O4 — CID 141109529

IUPAC4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(O)=CC1O2
InChIInChI=1S/C7H6O4/c8-4-1-2-7(6(9)10)5(3-4)11-7/h1-3,5,8H,(H,9,10)
InChIKeyUNOSTFHDBCIIEK-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.22
Rot. Bonds1

About 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141109529) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141109529
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(O)=CC1O2
InChIInChI=1S/C7H6O4/c8-4-1-2-7(6(9)10)5(3-4)11-7/h1-3,5,8H,(H,9,10)
InChIKeyUNOSTFHDBCIIEK-UHFFFAOYSA-N
XLogP0.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.22
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

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Salicylic acid oxide
CID 129827240
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
1,6-Dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67625782
Ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 67768611
3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,4-dicarboxylic acid
CID 88773396
methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
CID 90208876

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141109529) is 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC(O)=CC1O2.
What is the InChIKey of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is UNOSTFHDBCIIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-4-1-2-7(6(9)10)5(3-4)11-7/h1-3,5,8H,(H,9,10).
What are the key properties of 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141109529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).