ChemFOnt: Showing chemical card for 2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid (CFc000163661)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:42 UTC

Chemfont ID

CFc000163661

Molecule Identification

Common Name

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

Definition

2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.147

Monoisotopic Molecular Weight

184.037173358

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CC1CC(=O)C2OC2C1=O

InChI Identifier

InChI=1S/C8H8O5/c9-4-1-3(2-5(10)11)6(12)8-7(4)13-8/h3,7-8H,1-2H2,(H,10,11)

InChI Key

JDAOBIAKXUHODO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Ketone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	285 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.29	ChemAxon
logS	0.19	ALOGPS
pKa (Strongest Acidic)	3.74	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	38.9 m³·mol⁻¹	ChemAxon
Polarizability	15.9 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

HMDB0183291

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]heptan-3-yl}acetic acid (CFc000163661)

MOL for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

3D MOL for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

3D SDF for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

3D-SDF for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

PDB for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

3D PDB for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

SMILES for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

INCHI for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

Structure for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)

3D Structure for CFc000163661 (2-{2,5-dioxo-7-oxabicyclo[4.1.0]heptan-3-yl}acetic acid)