ChemFOnt: Showing chemical card for 3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid (CFc000149579)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:31 UTC

Chemfont ID

CFc000149579

Molecule Identification

Common Name

3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid

Definition

3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic 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 3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[7-Hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoate	Generator
3-[7-Hydroxy-2,2-dimethyl-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoate	Generator
3-[7-Hydroxy-2,2-dimethyl-4-(sulphooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid	Generator

Chemical Formula

C₁₄H₁₈O₈S

Average Molecular Weight

346.35

Monoisotopic Molecular Weight

346.072238714

IUPAC Name

3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid

Traditional Name

3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-1-benzopyran-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H18O8S/c1-14(2)7-12(22-23(18,19)20)9-5-8(3-4-13(16)17)10(15)6-11(9)21-14/h5-6,12,15H,3-4,7H2,1-2H3,(H,16,17)(H,18,19,20)

InChI Key

YNOQMNWVHDXVEE-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
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen 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	1.08 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	1.53	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.9	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	5	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	33.45 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

HMDB0169171

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 3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid (CFc000149579)

MOL for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

3D MOL for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

3D SDF for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

3D-SDF for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

PDB for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

3D PDB for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

SMILES for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

INCHI for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

Structure for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)

3D Structure for CFc000149579 (3-[7-hydroxy-2,2-dimethyl-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-6-yl]propanoic acid)