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

C8H6O6 — CID 154641602

IUPAC6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(C(=O)OO)O2
InChIInChI=1S/C8H6O6/c9-5(10)7-3-1-2-4-8(7,14-7)6(11)13-12/h1-4,12H,(H,9,10)
InChIKeyIFJDJZIYLOWDJY-UHFFFAOYSA-N
MW198.13 g/mol
LogP-0.28
Rot. Bonds2

About 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 154641602) has the molecular formula C8H6O6 and a molecular weight of 198.13 g/mol. Its IUPAC name is 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID154641602
Molecular FormulaC8H6O6
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=CC1(C(=O)OO)O2
InChIInChI=1S/C8H6O6/c9-5(10)7-3-1-2-4-8(7,14-7)6(11)13-12/h1-4,12H,(H,9,10)
InChIKeyIFJDJZIYLOWDJY-UHFFFAOYSA-N
XLogP-0.28
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

o-Methoxyphthalsaure
CID 19598034
Salicylic acid oxide
CID 129827240
1,2,3-Trimethoxyphthalic acid
CID 129820491
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
Dimethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
CID 12488880
1-(2-Methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 19861625
1-Prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22712886
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid;dihydrate
CID 140116736
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylic acid
CID 140970542
6-Formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 140997077
Ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
CID 141013783

Frequently Asked Questions

What is the IUPAC name of 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 154641602) is 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC=CC1(C(=O)OO)O2.
What is the InChIKey of 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is IFJDJZIYLOWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6/c9-5(10)7-3-1-2-4-8(7,14-7)6(11)13-12/h1-4,12H,(H,9,10).
What are the key properties of 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 198.13 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbonoperoxoyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154641602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).