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2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
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ChemBase ID:
92956
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Molecular Formular:
C14H20O5
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Molecular Mass:
268.3056
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Monoisotopic Mass:
268.13107374
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SMILES and InChIs
SMILES:
O1CCOc2c(cccc2)OCCOCCOCC1
Canonical SMILES:
O1CCOCCOc2c(OCCOCC1)cccc2
InChI:
InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
InChIKey:
FNEPSTUXZLEUCK-UHFFFAOYSA-N
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Cite this record
CBID:92956 http://www.chembase.cn/molecule-92956.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
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IUPAC Traditional name
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Synonyms
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Benzo-15-crown-5
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2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
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2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecine
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Benzo-15-crown-5
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苯并-15-冠醚-5
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苯并-15-冠-5
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CAS Number
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EC 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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5
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H Donor
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0
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LogD (pH = 5.5)
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1.3454518
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LogD (pH = 7.4)
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1.3454518
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Log P
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1.3454518
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Molar Refractivity
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70.1459 cm3
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Polarizability
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27.794018 Å3
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Polar Surface Area
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46.15 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