ChemFOnt: Showing chemical card for [6]-Gingerdiol acetate methyl ether (CFc000282614)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:08 UTC

Chemfont ID

CFc000282614

Molecule Identification

Common Name

[6]-Gingerdiol acetate methyl ether

Definition

[6]-gingerdiol acetate methyl ether is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. [6]-gingerdiol acetate methyl ether is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). [6]-gingerdiol acetate methyl ether can be found in ginger, which makes [6]-gingerdiol acetate methyl ether a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(3,4-Dimethoxyphenyl)-3-hydroxydecan-5-yl acetic acid	Generator
[6]-Gingerdiol acetic acid methyl ether	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

Traditional Name

1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3

InChI Key

MVMCYBCRYZSVDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Fatty alcohol
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303098)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.88 m³·mol⁻¹	ChemAxon
Polarizability	41.2 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

HMDB0303098

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007760

KNApSAcK ID

Not Available

Chemspider ID

9591765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11416878

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [6]-Gingerdiol acetate methyl ether (CFc000282614)

MOL for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

3D MOL for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

3D SDF for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

3D-SDF for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

PDB for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

3D PDB for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

SMILES for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

INCHI for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

Structure for CFc000282614 ([6]-Gingerdiol acetate methyl ether)

3D Structure for CFc000282614 ([6]-Gingerdiol acetate methyl ether)