ChemFOnt: Showing chemical card for [2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid (CFc000142858)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:53 UTC

Chemfont ID

CFc000142858

Molecule Identification

Common Name

[2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid

Definition

[2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on [2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonate	Generator
[2-Amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulphonate	Generator
[2-Amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulphonic acid	Generator

Chemical Formula

C₁₅H₂₀N₂O₈S

Average Molecular Weight

388.39

Monoisotopic Molecular Weight

388.094036786

IUPAC Name

[2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid

Traditional Name

2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-4-oxobutoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C(N)=C(C=C2)C(=O)CC(N)COS(O)(=O)=O)C(=O)C1O

InChI Identifier

InChI=1S/C15H20N2O8S/c1-15(2)14(20)13(19)11-10(25-15)4-3-8(12(11)17)9(18)5-7(16)6-24-26(21,22)23/h3-4,7,14,20H,5-6,16-17H2,1-2H3,(H,21,22,23)

InChI Key

GPEKUABBOAPENG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Beta-aminoketone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Vinylogous amide
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Oxacycle
Ether
Amine
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	3.3 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-0.95	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.58 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162450

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 [2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid (CFc000142858)

MOL for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

3D MOL for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

3D SDF for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

3D-SDF for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

PDB for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

3D PDB for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

SMILES for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

INCHI for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

Structure for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)

3D Structure for CFc000142858 ([2-amino-4-(5-amino-3-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxobutoxy]sulfonic acid)