ChemFOnt: Showing chemical card for {4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000151815)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:14 UTC

Chemfont ID

CFc000151815

Molecule Identification

Common Name

{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on {4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₄O₈S

Average Molecular Weight

424.46

Monoisotopic Molecular Weight

424.119188907

IUPAC Name

{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(C(C)C(CO)CC2=C1)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C20H24O8S/c1-11-14(10-21)6-13-8-18(26-2)16(22)9-15(13)20(11)12-4-5-17(19(7-12)27-3)28-29(23,24)25/h4-5,7-9,11,14,20-22H,6,10H2,1-3H3,(H,23,24,25)

InChI Key

WMSTYKDXEMNXIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Phenylsulfate
Arylsulfate
Tetralin
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0171407

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-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000151815)

MOL for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000151815 ({4-[7-hydroxy-3-(hydroxymethyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)