ChemFOnt: Showing chemical card for 6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000131581)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:46 UTC

Chemfont ID

CFc000131581

Molecule Identification

Common Name

6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Based on a literature review very few articles have been published on 6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₆O₁₂

Average Molecular Weight

506.46

Monoisotopic Molecular Weight

506.142426277

IUPAC Name

6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(2-{4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C(=C2)C(C)(COC1OC(C(O)C(O)C1O)C(O)=O)C=C

InChI Identifier

InChI=1S/C24H26O12/c1-5-24(2,9-34-23-15(27)13(25)14(26)19(36-23)21(28)29)12-8-11-16(31-3)10-6-7-33-17(10)20(32-4)18(11)35-22(12)30/h5-8,13-15,19,23,25-27H,1,9H2,2-4H3,(H,28,29)

InChI Key

DADAYAVYZSWKDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
8-methoxypsoralen
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
Monosaccharide
Oxane
Hydroxy acid
Fatty acyl
Pyran
Benzenoid
Heteroaromatic compound
Furan
Lactone
Secondary alcohol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.22 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.46	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120 m³·mol⁻¹	ChemAxon
Polarizability	49.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0151172

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-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000131581)

MOL for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000131581 (6-[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)