ChemFOnt: Showing chemical card for 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran (CFc000281363)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:40 UTC

Chemfont ID

CFc000281363

Molecule Identification

Common Name

2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran

Definition

2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran is a member of the class of compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran can be found in pear, which makes 2,8-dihydroxy-3,4,7-trimethoxy-dibenzofuran a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

Traditional Name

5,6,11-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol

CAS Registry Number

167278-42-4

SMILES

COC1=C(O)C=C2C(OC3=C(OC)C(OC)=C(O)C=C23)=C1

InChI Identifier

InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3

InChI Key

BUJOWQKLLDUNTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:961 )
polyphenol (CHEBI:961 )
dibenzofurans (CHEBI:961 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301847)

Food

Fruit

Pome

Pear (FooDB: FOOD00152)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.07	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.58 m³·mol⁻¹	ChemAxon
Polarizability	29.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon