ChemFOnt: Showing chemical card for 4,5-Dihydro-8,9-dehydrotheaspirone (CFc000282191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:19 UTC

Chemfont ID

CFc000282191

Molecule Identification

Common Name

4,5-Dihydro-8,9-dehydrotheaspirone

Definition

4,5-dihydro-8,9-dehydrotheaspirone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4,5-dihydro-8,9-dehydrotheaspirone can be found in sunflower, which makes 4,5-dihydro-8,9-dehydrotheaspirone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

Traditional Name

(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one

CAS Registry Number

None

SMILES

C[C@H]1CC(=O)CC(C)(C)C11CC=C(C)O1

InChI Identifier

InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1

InChI Key

VPOZXWNCEHPJQK-LLTODGECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Cyclic ketone
Ketone
Oxacycle
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: HMDB0302675)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.27	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.11	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.35 m³·mol⁻¹	ChemAxon
Polarizability	23.67 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

HMDB0302675

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005702

KNApSAcK ID

Not Available

Chemspider ID

59696378

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 4,5-Dihydro-8,9-dehydrotheaspirone (CFc000282191)

MOL for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D MOL for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D SDF for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D-SDF for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

PDB for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D PDB for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

SMILES for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

INCHI for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

Structure for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)

3D Structure for CFc000282191 (4,5-Dihydro-8,9-dehydrotheaspirone)