CAS 16069-36-6|2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosane|dicyclohexyl-18-crown-6|Icosahydrodibenzo[b,k][1,4,7,10,13,16]-hexaoxacyclooctadecine|2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0...

General Information

Structure

Molecular Formula

C₂₀H₃₆O₆

Molecular Mass

372.49624

Exact Mass

372.25118887

Charge

InChI

InChI=1S/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2

InChIKey

BBGKDYHZQOSNMU-UHFFFAOYSA-N

Canonic Smiles

O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2

Isomeric Smiles

O1C2C(OCCOCCOC3C(OCCOCC1)CCCC3)CCCC2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.5470848

LogD (pH = 7.4)

2.5470848

Log P

2.5470848

Molar Refractivity

98.4278

Polarizability

39.571877

Polar Surface Area

55.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosane 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0⁹,¹⁴]hexacosane

IUPAC Traditional name

dicyclohexyl-18-crown-6

Synonyms

Icosahydrodibenzo[b,k][1,4,7,10,13,16]-hexaoxacyclooctadecineicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecineDicyclohexyl-18-Crown-6DICYCLOHEXANO-18-CROWN-6全氢-二苯并-18-冠-62,3,11,12-双环己基-1,4,7,10,13,16-六氧环十八烷2,3,11,12-Dicyclohexano-1,4,7,10,13,16-hexaoxacyclooctadecane二环己基并-18-冠醚-6二环己烷并-18-冠-6, 异构体混合物Perhydro-dibenzo-18-crown-6二环己烷并-18-冠醚-62,5,8,15,18,21-Hexaoxatricyclo[20.4.0.09.14]hexacosane2,5,8,15,18,21-六氧杂三环[20.4.0.09.14]二十六烷Dicyclohexano-18-crown-6Dicyclohexano-18-crown-6, mixture of isomers

Names and Identifiers

Registration numbers

EC Number

240-216-4

CAS Number

16069-36-6

PubChem CID

85955

PubChem SID

1620583672486268324849733

MDL Number

MFCD00005099

Beilstein Number

1130529

Merck Index

142602

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02157662

Purity: 98%
Mixed Isomers

Sigma Aldrich

158402

Packaging
1, 10 g in glass bottle
Application
Anion activator,1 and complexing agent which solubilizes alkali metal ions in non-polar solvents.2,3

36665

Other Notes
Macrocyclic complexing agent for cations1

Molecule Details

References

PubChem Literature

From Data Sources

• Crown ether (see Appendix 2). Increases the rate of acetolysis of benzyl chloride in acetonitrile by a factor of >400: Synthesis, 117 (1981).

• In combination with potassium permanganate, effects the stereoselective cis-hydroxylation of a double bond from the less-hindered side: Chem. Lett., 173 (1983).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosane 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0⁹,¹⁴]hexacosane

IUPAC Traditional name

dicyclohexyl-18-crown-6

Synonyms

Registration numbers

EC Number

240-216-4

CAS Number

16069-36-6

PubChem CID

85955

PubChem SID

1620583672486268324849733

MDL Number

MFCD00005099

Beilstein Number

1130529

Merck Index

142602

Properties

Molecule Details

MP Biomedicals

02157662

Purity: 98%
Mixed Isomers

Sigma Aldrich

158402

Packaging
1, 10 g in glass bottle
Application
Anion activator,1 and complexing agent which solubilizes alkali metal ions in non-polar solvents.2,3

36665

Other Notes
Macrocyclic complexing agent for cations1

References

PubChem Literature

From Data Sources

• Crown ether (see Appendix 2). Increases the rate of acetolysis of benzyl chloride in acetonitrile by a factor of >400: Synthesis, 117 (1981).

• In combination with potassium permanganate, effects the stereoselective cis-hydroxylation of a double bond from the less-hindered side: Chem. Lett., 173 (1983).

Bioactivity

PubChem BioAssay

Molecule

ID:53604