ChemFOnt: Showing chemical card for 2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid (CFc000163654)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:41 UTC

Chemfont ID

CFc000163654

Molecule Identification

Common Name

2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid

Definition

2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetate	Generator

Chemical Formula

C₈H₆O₅

Average Molecular Weight

182.131

Monoisotopic Molecular Weight

182.021523293

IUPAC Name

2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid

Traditional Name

{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC12OC1C(=O)C=CC2=O

InChI Identifier

InChI=1S/C8H6O5/c9-4-1-2-5(10)8(3-6(11)12)7(4)13-8/h1-2,7H,3H2,(H,11,12)

InChI Key

MPDAMQVOZJVXJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	139 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.19	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.87 m³·mol⁻¹	ChemAxon
Polarizability	15.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183284

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid (CFc000163654)

MOL for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

3D MOL for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

3D SDF for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

3D-SDF for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

PDB for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

3D PDB for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

SMILES for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

INCHI for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

Structure for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)

3D Structure for CFc000163654 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl}acetic acid)