ChemFOnt: Showing chemical card for 3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid (CFc000149573)

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

CFc000149573

Molecule Identification

Common Name

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

Definition

3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on 3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoate	Generator
3-{7-hydroxy-2-methyl-4-oxo-2-[(sulphooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoate	Generator
3-{7-hydroxy-2-methyl-4-oxo-2-[(sulphooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid	Generator

Chemical Formula

C₁₄H₁₆O₉S

Average Molecular Weight

360.33

Monoisotopic Molecular Weight

360.051503269

IUPAC Name

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

Traditional Name

3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3H-1-benzopyran-6-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H16O9S/c1-14(7-22-24(19,20)21)6-11(16)9-4-8(2-3-13(17)18)10(15)5-12(9)23-14/h4-5,15H,2-3,6-7H2,1H3,(H,17,18)(H,19,20,21)

InChI Key

DBRFJDGXVJDWCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

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 oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.76 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	0.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	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	6	ChemAxon
Refractivity	79.55 m³·mol⁻¹	ChemAxon
Polarizability	33.41 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

HMDB0169165

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-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid (CFc000149573)

MOL for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

3D MOL for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

3D SDF for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

3D-SDF for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

PDB for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

3D PDB for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

SMILES for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

INCHI for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

Structure for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)

3D Structure for CFc000149573 (3-{7-hydroxy-2-methyl-4-oxo-2-[(sulfooxy)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl}propanoic acid)