ChemFOnt: Showing chemical card for 6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149411)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:13 UTC

Chemfont ID

CFc000149411

Molecule Identification

Common Name

6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₆O₁₂

Average Molecular Weight

518.471

Monoisotopic Molecular Weight

518.142426277

IUPAC Name

6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxoxanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(=O)C3=C(O2)C=C(O)C=C3)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1CC1OC1(C)C

InChI Identifier

InChI=1S/C25H26O12/c1-25(2)15(37-25)7-11-12(33-3)8-14-16(17(27)10-5-4-9(26)6-13(10)34-14)21(11)35-24-20(30)18(28)19(29)22(36-24)23(31)32/h4-6,8,15,18-20,22,24,26,28-30H,7H2,1-3H3,(H,31,32)

InChI Key

NNQRZOAFJUCVSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Oxane
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
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	0.88 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.33 m³·mol⁻¹	ChemAxon
Polarizability	50.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0169003

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 6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000149411)

MOL for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000149411 (6-({2-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)