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14098-41-0 molecular structure
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2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene

ChemBase ID: 148750
Molecular Formular: C22H28O7
Molecular Mass: 404.45352
Monoisotopic Mass: 404.18350324
SMILES and InChIs

SMILES:
c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCO2
Canonical SMILES:
O1CCOc2ccccc2OCCOCCOCCOc2c(OCC1)cccc2
InChI:
InChI=1S/C22H28O7/c1-3-7-21-19(5-1)26-15-11-23-9-10-24-12-16-27-20-6-2-4-8-22(20)29-18-14-25-13-17-28-21/h1-8H,9-18H2
InChIKey:
JKCQOMAQPUYHPL-UHFFFAOYSA-N

Cite this record

CBID:148750 http://www.chembase.cn/molecule-148750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
IUPAC Traditional name
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
Synonyms
Dibenzo-21-crown-7
二苯并-21-冠-7
CAS Number
14098-41-0
MDL Number
MFCD00068646
Beilstein Number
1693830
PubChem SID
24871348
162242925
PubChem CID
585932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 585932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8318303  LogD (pH = 7.4) 2.8318303 
Log P 2.8318303  Molar Refractivity 107.1613 cm3
Polarizability 42.421753 Å3 Polar Surface Area 64.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-106 °C expand Show data source
103-107 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C22H28O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 477249 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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