ChemFOnt: Showing chemical card for 4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid (CFc000147315)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:29 UTC

Chemfont ID

CFc000147315

Molecule Identification

Common Name

4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid

Definition

4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({2-hydroxy-4-methyl-1ah,7ah-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoate	Generator

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.271

Monoisotopic Molecular Weight

290.079038171

IUPAC Name

4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid

Traditional Name

4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(OC(=O)CCC(O)=O)C2=C(C3OC3C=C2)C(O)=C1

InChI Identifier

InChI=1S/C15H14O6/c1-7-6-9(16)13-8(2-3-10-15(13)20-10)14(7)21-12(19)5-4-11(17)18/h2-3,6,10,15-16H,4-5H2,1H3,(H,17,18)

InChI Key

YXVVNHOYJYNSKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.27 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.92 m³·mol⁻¹	ChemAxon
Polarizability	28.38 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

External Links

HMDB ID

HMDB0166907

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 4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid (CFc000147315)

MOL for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

3D MOL for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

3D SDF for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

3D-SDF for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

PDB for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

3D PDB for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

SMILES for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

INCHI for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

Structure for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)

3D Structure for CFc000147315 (4-({2-hydroxy-4-methyl-1aH,7aH-naphtho[1,2-b]oxiren-5-yl}oxy)-4-oxobutanoic acid)