ChemFOnt: Showing chemical card for (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane (CFc000282611)

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

CFc000282611

Molecule Identification

Common Name

(3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane

Definition

(3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane can be found in ginger, which makes (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3R,5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetic acid	Generator

Chemical Formula

C₁₉H₃₀O₅

Average Molecular Weight

338.4385

Monoisotopic Molecular Weight

338.20932407

IUPAC Name

(3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

Traditional Name

(3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate

CAS Registry Number

124-18-5

SMILES

CCCCC[C@H](O)C[C@@H](CCC1=CC=C(O)C(OC)=C1)OC(C)=O

InChI Identifier

InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1

InChI Key

OEGIGAPIFHYJOL-DLBZAZTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303095)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.4 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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

HMDB0303095

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007733

KNApSAcK ID

Not Available

Chemspider ID

59696444

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 (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane (CFc000282611)

MOL for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

3D MOL for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

3D SDF for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

3D-SDF for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

PDB for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

3D PDB for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

SMILES for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

INCHI for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

Structure for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)

3D Structure for CFc000282611 ((3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane)