ChemFOnt: Showing chemical card for 2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid (CFc000149596)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:33 UTC

Chemfont ID

CFc000149596

Molecule Identification

Common Name

2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid

Definition

2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic 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. 2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(7-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetate	Generator
2-(7-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulphooxy)acetate	Generator
2-(7-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulphooxy)acetic acid	Generator

Chemical Formula

C₁₃H₁₄O₉S

Average Molecular Weight

346.31

Monoisotopic Molecular Weight

346.035853205

IUPAC Name

2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid

Traditional Name

(7-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)(sulfooxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(=O)C2=C(O1)C=C(O)C(=C2)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H14O9S/c1-13(2)5-9(15)6-3-7(8(14)4-10(6)21-13)11(12(16)17)22-23(18,19)20/h3-4,11,14H,5H2,1-2H3,(H,16,17)(H,18,19,20)

InChI Key

RWAMMTZTOJSYBU-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
Chromone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
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	2.76 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.68	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.74 m³·mol⁻¹	ChemAxon
Polarizability	30.93 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

HMDB0169188

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-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid (CFc000149596)

MOL for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

3D MOL for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

3D SDF for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

3D-SDF for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

PDB for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

3D PDB for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

SMILES for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

INCHI for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

Structure for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)

3D Structure for CFc000149596 (2-(7-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(sulfooxy)acetic acid)