ChemFOnt: Showing chemical card for (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid (CFc000021287)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:02 UTC

Chemfont ID

CFc000021287

Molecule Identification

Common Name

(S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid

Definition

(S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is found in green vegetables. (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is a constituent of Rheum sp. (rhubarb).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetate	Generator
2-(7-Hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetate	HMDB

Chemical Formula

C₁₂H₁₂O₅

Average Molecular Weight

236.2207

Monoisotopic Molecular Weight

236.068473494

IUPAC Name

2-(7-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetic acid

Traditional Name

(7-hydroxy-2-methyl-4-oxo-2,3-dihydro-1-benzopyran-5-yl)acetic acid

CAS Registry Number

94356-37-3

SMILES

CC1CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O

InChI Identifier

InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)

InChI Key

MONKQYHCNQSQHL-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 alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ketone
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040407)
Cytoplasm (HMDB: HMDB0040407)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040407)

Source

Exogenous

Exogenous (HMDB: HMDB0040407)

Food

Food (HMDB: HMDB0040407)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0040407)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040407)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.06	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.77 m³·mol⁻¹	ChemAxon
Polarizability	22.98 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

HMDB0040407

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020139

KNApSAcK ID

Not Available

Chemspider ID

514417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

591742

PDB ID

Not Available

ChEBI ID

174213

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid (CFc000021287)

MOL for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

3D MOL for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

3D SDF for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

3D-SDF for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

PDB for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

3D PDB for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

SMILES for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

INCHI for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

Structure for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)

3D Structure for CFc000021287 ((S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid)