ChemFOnt: Showing chemical card for {6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid (CFc000145914)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:08 UTC

Chemfont ID

CFc000145914

Molecule Identification

Common Name

{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid

Definition

{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. {6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonate	Generator
{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulphonate	Generator
{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₈NO₈S

Average Molecular Weight

360.36

Monoisotopic Molecular Weight

360.075312718

IUPAC Name

{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6lambda5-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid

Traditional Name

{6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6lambda5-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C[N](C)(CC(OS(O)(=O)=O)C2=CC2=C1OCO2)C(C)=O

InChI Identifier

InChI=1S/C14H18NO8S/c1-8(16)15(2)5-10-9(12(6-15)23-24(17,18)19)4-11-14(13(10)20-3)22-7-21-11/h4,12H,5-7H2,1-3H3,(H,17,18,19)

InChI Key

OAMXYZYVGLROSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-0.06	ALOGPS
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.31 m³·mol⁻¹	ChemAxon
Polarizability	34.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165506

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 {6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid (CFc000145914)

MOL for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

3D MOL for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

3D SDF for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

3D-SDF for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

PDB for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

3D PDB for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

SMILES for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

INCHI for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

Structure for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)

3D Structure for CFc000145914 ({6-acetyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-6λ⁵-[1,3]dioxolo[4,5-g]isoquinolin-8-yl}oxidanesulfonic acid)