ChemFOnt: Showing chemical card for 3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (CFc000237084)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:09 UTC

Chemfont ID

CFc000237084

Molecule Identification

Common Name

3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

Definition

SCHEMBL1029702 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 SCHEMBL1029702.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate	Generator
3',6'-Bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4-carboxylate	Generator

Chemical Formula

C₂₅H₁₆O₉

Average Molecular Weight

460.394

Monoisotopic Molecular Weight

460.079432095

IUPAC Name

3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

Traditional Name

3',6'-bis(acetyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=C(C=CC=C13)C(O)=O)C1=C(O2)C=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C25H16O9/c1-12(26)31-14-6-8-17-20(10-14)33-21-11-15(32-13(2)27)7-9-18(21)25(17)19-5-3-4-16(23(28)29)22(19)24(30)34-25/h3-11H,1-2H3,(H,28,29)

InChI Key

BQVDNPVTTNLJPL-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
Tetracarboxylic acid or derivatives
Diaryl ether
Isobenzofuranone
Phthalide
Benzofuranone
Isocoumaran
Isobenzofuran
Benzenoid
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0044 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.36	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	45.81 Å³	ChemAxon
Number of Rings	5	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

HMDB0257560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16328243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17884101

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (CFc000237084)

MOL for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

3D MOL for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

3D SDF for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

3D-SDF for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

PDB for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

3D PDB for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

SMILES for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

INCHI for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

Structure for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)

3D Structure for CFc000237084 (3',6'-Diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid)