ChemFOnt: Showing chemical card for 6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000151919)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:23 UTC

Chemfont ID

CFc000151919

Molecule Identification

Common Name

6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-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-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-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-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₆O₁₃

Average Molecular Weight

534.47

Monoisotopic Molecular Weight

534.137340897

IUPAC Name

6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxoxanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1CC1OC1(C)C)C(=O)C1=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC(O)=C1O2

InChI Identifier

InChI=1S/C25H26O13/c1-25(2)13(38-25)6-8-11(34-3)7-12-14(16(8)27)17(28)15-10(5-4-9(26)21(15)35-12)36-24-20(31)18(29)19(30)22(37-24)23(32)33/h4-5,7,13,18-20,22,24,26-27,29-31H,6H2,1-3H3,(H,32,33)

InChI Key

DLELZXXFRITKSL-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

Phenolic glycoside
Xanthone
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.46 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.34	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.31 m³·mol⁻¹	ChemAxon
Polarizability	51.96 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

HMDB0171511

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-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000151919)

MOL for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000151919 (6-({7-[(3,3-dimethyloxiran-2-yl)methyl]-4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)