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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
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ChemBase ID:
148750
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Molecular Formular:
C22H28O7
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Molecular Mass:
404.45352
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Monoisotopic Mass:
404.18350324
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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
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Cite this record
CBID:148750 http://www.chembase.cn/molecule-148750.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Dibenzo-21-crown-7
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二苯并-21-冠-7
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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2.8318303
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LogD (pH = 7.4)
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2.8318303
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Log P
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2.8318303
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Molar Refractivity
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107.1613 cm3
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Polarizability
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42.421753 Å3
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Polar Surface Area
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64.61 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent