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

C7H6O5 — CID 141433111

IUPAC4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(O)=C(O)C1O2
InChIInChI=1S/C7H6O5/c8-3-1-2-7(6(10)11)5(12-7)4(3)9/h1-2,5,8-9H,(H,10,11)
InChIKeyYRALLGSXUYMGPZ-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.11
Rot. Bonds1

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

4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141433111) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141433111
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(O)=C(O)C1O2
InChIInChI=1S/C7H6O5/c8-3-1-2-7(6(10)11)5(12-7)4(3)9/h1-2,5,8-9H,(H,10,11)
InChIKeyYRALLGSXUYMGPZ-UHFFFAOYSA-N
XLogP0.11
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141433111) is 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC(O)=C(O)C1O2.
What is the InChIKey of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is YRALLGSXUYMGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-3-1-2-7(6(10)11)5(12-7)4(3)9/h1-2,5,8-9H,(H,10,11).
What are the key properties of 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of 0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141433111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).