ChemFOnt: Showing chemical card for 1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane (CFc000334854)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:01 UTC

Chemfont ID

CFc000334854

Molecule Identification

Common Name

1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane

Definition

[4]-gingerdiol 3,5-diacetate is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. [4]-gingerdiol 3,5-diacetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [4]-gingerdiol 3,5-diacetate can be found in herbs and spices, which makes [4]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4]-Gingerdiol 3,5-diacetic acid	Generator
5-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₈O₆

Average Molecular Weight

352.422

Monoisotopic Molecular Weight

352.188588628

IUPAC Name

5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate

Traditional Name

5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate

CAS Registry Number

53254-50-5

SMILES

CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3

InChI Key

AUBPDZJRJKZQEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039132)
Cell membrane (HMDB: HMDB0039132)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039132)

Source

Exogenous

Exogenous (HMDB: HMDB0039132)

Food

Food (HMDB: HMDB0039132)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Endogenous

Plant

Plant (HMDB: HMDB0039132)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039132)

Physical Properties

Predicted Properties

Property	Value	Source
logP	3.17	ChemAxon
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.35 m³·mol⁻¹	ChemAxon
Polarizability	38.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039132

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007712

KNApSAcK ID

Not Available

Chemspider ID

4476882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318274

PDB ID

Not Available

ChEBI ID

172578

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane (CFc000334854)

MOL for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

3D MOL for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

3D SDF for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

3D-SDF for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

PDB for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

3D PDB for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

SMILES for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

INCHI for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

Structure for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)

3D Structure for CFc000334854 (1-(4-Hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane)