ChemFOnt: Showing chemical card for 7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid (CFc000149599)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:34 UTC

Chemfont ID

CFc000149599

Molecule Identification

Common Name

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

Definition

7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic 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 7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylate	Generator
7-Hydroxy-2,2-dimethyl-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylate	Generator
7-Hydroxy-2,2-dimethyl-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid	Generator

Chemical Formula

C₁₂H₁₄O₈S

Average Molecular Weight

318.3

Monoisotopic Molecular Weight

318.040938585

IUPAC Name

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

Traditional Name

7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-1-benzopyran-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14O8S/c1-12(2)5-10(20-21(16,17)18)7-3-6(11(14)15)8(13)4-9(7)19-12/h3-4,10,13H,5H2,1-2H3,(H,14,15)(H,16,17,18)

InChI Key

XDDJYFOCWABCNV-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
Hydroxybenzoic acid
Salicylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	1.71 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	1.75	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.19 m³·mol⁻¹	ChemAxon
Polarizability	29.35 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

HMDB0169191

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 7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid (CFc000149599)

MOL for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D MOL for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D SDF for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D-SDF for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

PDB for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D PDB for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

SMILES for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

INCHI for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

Structure for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)

3D Structure for CFc000149599 (7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid)