ChemFOnt: Showing chemical card for 2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid (CFc000237303)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:33 UTC

Chemfont ID

CFc000237303

Molecule Identification

Common Name

2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid

Definition

SCHEMBL223352 belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on SCHEMBL223352.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioate	Generator
2-{4-carboxy-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}-2-methylpropanedioate	Generator

Chemical Formula

C₂₅H₁₆O₁₁

Average Molecular Weight

492.392

Monoisotopic Molecular Weight

492.069261335

IUPAC Name

2-{4-carboxy-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}-2-methylpropanedioic acid

Traditional Name

2-{4-carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl}-2-methylpropanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)(C(O)=O)C1=C(C(O)=O)C2=C(C=C1)C1(OC2=O)C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

InChI Identifier

InChI=1S/C25H16O11/c1-24(22(31)32,23(33)34)14-6-7-15-19(18(14)20(28)29)21(30)36-25(15)12-4-2-10(26)8-16(12)35-17-9-11(27)3-5-13(17)25/h2-9,26-27H,1H3,(H,28,29)(H,31,32)(H,33,34)

InChI Key

VNIWLSHMMJAUPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzofuranone
Isobenzofuranone
Phthalide
Isocoumaran
Isobenzofuran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.58 m³·mol⁻¹	ChemAxon
Polarizability	45.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257779

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

54400903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid (CFc000237303)

MOL for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

3D MOL for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

3D SDF for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

3D-SDF for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

PDB for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

3D PDB for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

SMILES for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

INCHI for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

Structure for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)

3D Structure for CFc000237303 (2-(4-Carboxy-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-methylpropanedioic acid)