ChemFOnt: Showing chemical card for {4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid (CFc000131950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:30 UTC

Chemfont ID

CFc000131950

Molecule Identification

Common Name

{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid

Definition

{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Based on a literature review very few articles have been published on {4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonate	Generator
{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulphonate	Generator
{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₂₀O₈S

Average Molecular Weight

396.41

Monoisotopic Molecular Weight

396.087888778

IUPAC Name

{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1C

InChI Identifier

InChI=1S/C18H20O8S/c1-10-16(20)15(17(21)11(2)18(10)25-3)14(19)9-6-12-4-7-13(8-5-12)26-27(22,23)24/h4-5,7-8,20-21H,6,9H2,1-3H3,(H,22,23,24)

InChI Key

PMNMSZCIHBMBJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenylsulfate
Methoxyphenol
Arylsulfate
Phenylketone
Xylenol
Phenoxy compound
O-cresol
P-cresol
Phenol ether
Anisole
Resorcinol
M-xylene
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Xylene
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.05	ALOGPS
logP	4.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.26 m³·mol⁻¹	ChemAxon
Polarizability	39.55 Å³	ChemAxon
Number of Rings	2	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

HMDB0151541

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid (CFc000131950)

MOL for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

PDB for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

Structure for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000131950 ({4-[3-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid)