ChemFOnt: Showing chemical card for 4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid (CFc000145751)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:49 UTC

Chemfont ID

CFc000145751

Molecule Identification

Common Name

4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid

Definition

4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review very few articles have been published on 4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoate	Generator

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Weight

546.789

Monoisotopic Molecular Weight

546.392039459

IUPAC Name

4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(CO)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C33H54O6/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-19-33(21-34)20-18-28-27(7)31(25(5)26(6)32(28)39-33)38-30(37)17-16-29(35)36/h22-24,34H,8-21H2,1-7H3,(H,35,36)

InChI Key

GUPNPJOZRRAHNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Chromane
Benzopyran
1-benzopyran
Fatty alcohol
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary 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	5.5e-05 g/L	ALOGPS
logP	7.03	ALOGPS
logP	9.2	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	156.96 m³·mol⁻¹	ChemAxon
Polarizability	66.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165343

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-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid (CFc000145751)

MOL for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

3D MOL for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

3D SDF for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

3D-SDF for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

PDB for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

3D PDB for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

SMILES for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

INCHI for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

Structure for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)

3D Structure for CFc000145751 (4-{[2-(hydroxymethyl)-5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4-oxobutanoic acid)