ChemFOnt: Showing chemical card for Piperitone oxide (CFc000282262)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:27 UTC

Chemfont ID

CFc000282262

Molecule Identification

Common Name

Piperitone oxide

Definition

Piperitone oxide is a member of the class of 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. Piperitone oxide is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Piperitone oxide can be found in cornmint, orange mint, peppermint, and spearmint, which makes piperitone oxide a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one

Traditional Name

3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

CAS Registry Number

None

SMILES

CC(C)C1CCC2(C)OC2C1=O

InChI Identifier

InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3

InChI Key

IAFONZHDZMCORS-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
Ether
Oxirane
Dialkyl ether
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

Exogenous (HMDB: HMDB0302746)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2.26	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	19.7	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.95 m³·mol⁻¹	ChemAxon
Polarizability	19.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302746

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006036

KNApSAcK ID

Not Available

Chemspider ID

83951

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 Piperitone oxide (CFc000282262)

MOL for CFc000282262 (Piperitone oxide)

3D MOL for CFc000282262 (Piperitone oxide)

3D SDF for CFc000282262 (Piperitone oxide)

3D-SDF for CFc000282262 (Piperitone oxide)

PDB for CFc000282262 (Piperitone oxide)

3D PDB for CFc000282262 (Piperitone oxide)

SMILES for CFc000282262 (Piperitone oxide)

INCHI for CFc000282262 (Piperitone oxide)

Structure for CFc000282262 (Piperitone oxide)

3D Structure for CFc000282262 (Piperitone oxide)