ChemFOnt: Showing chemical card for {[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid (CFc000165851)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:36 UTC

Chemfont ID

CFc000165851

Molecule Identification

Common Name

{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid

Definition

{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Based on a literature review very few articles have been published on {[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonate	Generator
{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulphonate	Generator
{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₂₇H₄₆O₆S

Average Molecular Weight

498.72

Monoisotopic Molecular Weight

498.301510375

IUPAC Name

{[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid

Traditional Name

[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCCC(C)C)CCCC([H])(C)CCC[C@]1(COS(O)(=O)=O)CCC2=CC(O)=CC(C)=C2O1

InChI Identifier

InChI=1S/C27H46O6S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-15-27(19-32-34(29,30)31)16-14-24-18-25(28)17-23(5)26(24)33-27/h17-18,20-22,28H,6-16,19H2,1-5H3,(H,29,30,31)/t21?,22?,27-/m1/s1

InChI Key

ZJNTZDFTJHDFEW-HAPLJMJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocopherols

Alternative Parents

Substituents

Tocopherol
Diterpenoid
Chromane
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	6.3e-05 g/L	ALOGPS
logP	4.16	ALOGPS
logP	8.49	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.9	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	15	ChemAxon
Refractivity	136.83 m³·mol⁻¹	ChemAxon
Polarizability	58.28 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

HMDB0185581

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 {[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid (CFc000165851)

MOL for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

PDB for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

SMILES for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

INCHI for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

Structure for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000165851 ({[(2R)-6-hydroxy-8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}sulfonic acid)