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pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
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ChemBase ID:
148189
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Molecular Formular:
C20H16O
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Molecular Mass:
272.34044
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Monoisotopic Mass:
272.12011513
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SMILES and InChIs
SMILES:
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CCCC4O
Canonical SMILES:
OC1CCCc2c1cc1ccc3c4c1c2ccc4ccc3
InChI:
InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2
InChIKey:
VKUQFYXBPGXTKI-UHFFFAOYSA-N
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Cite this record
CBID:148189 http://www.chembase.cn/molecule-148189.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
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IUPAC Traditional name
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pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
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Synonyms
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7,8,9,10-Tetrahydrobenzo[a]pyren-7-ol
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7,8,9,10-四氢苯并[a]芘-7-醇
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CAS Number
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MDL 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
Acid pKa
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14.412968
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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4.5053706
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LogD (pH = 7.4)
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4.5053706
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Log P
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4.5053706
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Molar Refractivity
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85.7203 cm3
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Polarizability
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36.948227 Å3
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Polar Surface Area
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20.23 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