6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid

C8H6O5 — CID 141399872

IUPAC6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid
SMILESO=C(O)C12C=CC3=C(OCO3)C1O2
InChIInChI=1S/C8H6O5/c9-7(10)8-2-1-4-5(6(8)13-8)12-3-11-4/h1-2,6H,3H2,(H,9,10)
InChIKeyAWERYPAPPRYKMZ-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.01
Rot. Bonds1

About 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid

6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid (PubChem CID 141399872) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid.

Molecular Properties

Compound Name6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid
PubChem CID141399872
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid
SMILESO=C(O)C12C=CC3=C(OCO3)C1O2
InChIInChI=1S/C8H6O5/c9-7(10)8-2-1-4-5(6(8)13-8)12-3-11-4/h1-2,6H,3H2,(H,9,10)
InChIKeyAWERYPAPPRYKMZ-UHFFFAOYSA-N
XLogP-0.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809
4-Ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141121386
4,5,6-Trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141167035
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carbaldehyde
CID 141198289
4,5-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141433111
Propyl 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 156779687
Ethyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 164578056
Lithium 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 176273266
5-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 176656286
Methyl 5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 176900591
4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 176906376

Frequently Asked Questions

What is the IUPAC name of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid?
The IUPAC name of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid (CID 141399872) is 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid.
What is the SMILES notation for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid?
The canonical SMILES for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid is O=C(O)C12C=CC3=C(OCO3)C1O2.
What is the InChIKey of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid?
The InChIKey is AWERYPAPPRYKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-7(10)8-2-1-4-5(6(8)13-8)12-3-11-4/h1-2,6H,3H2,(H,9,10).
What are the key properties of 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid?
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid is sourced from PubChem (CID 141399872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).