ChemFOnt: Showing chemical card for 6-Methylgingediol (CFc000282615)

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

CFc000282615

Molecule Identification

Common Name

6-Methylgingediol

Definition

6-methylgingediol 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-methylgingediol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-methylgingediol can be found in ginger, which makes 6-methylgingediol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.4284

Monoisotopic Molecular Weight

310.214409448

IUPAC Name

1-(3,4-dimethoxyphenyl)decane-3,5-diol

Traditional Name

1-(3,4-dimethoxyphenyl)decane-3,5-diol

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C18H30O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3

InChI Key

HDNGHNOEMOMCKM-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
Phenol ether
Anisole
Alkyl aryl ether
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303099)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.73 m³·mol⁻¹	ChemAxon
Polarizability	36.77 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

HMDB0303099

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007766

KNApSAcK ID

Not Available

Chemspider ID

4477911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Methylgingediol (CFc000282615)

MOL for CFc000282615 (6-Methylgingediol)

3D MOL for CFc000282615 (6-Methylgingediol)

3D SDF for CFc000282615 (6-Methylgingediol)

3D-SDF for CFc000282615 (6-Methylgingediol)

PDB for CFc000282615 (6-Methylgingediol)

3D PDB for CFc000282615 (6-Methylgingediol)

SMILES for CFc000282615 (6-Methylgingediol)

INCHI for CFc000282615 (6-Methylgingediol)

Structure for CFc000282615 (6-Methylgingediol)

3D Structure for CFc000282615 (6-Methylgingediol)