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[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol
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ChemBase ID:
140306
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Molecular Formular:
C13H22O
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Molecular Mass:
194.31318
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Monoisotopic Mass:
194.16706532
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SMILES and InChIs
SMILES:
C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)CO)C
Canonical SMILES:
OC[C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
InChI:
InChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3/t10-,11+,12-,13-
InChIKey:
RVWLWJAOIBEWAV-WNGYAQOMSA-N
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Cite this record
CBID:140306 http://www.chembase.cn/molecule-140306.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol
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IUPAC Traditional name
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[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol
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Synonyms
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3,5-Dimethyl-1-(hydroxymethyl)adamantane
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3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-methanol
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3,5-Dimethyladamantane-1-methanol
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3,5-二甲基三环[3.3.1.13,7]癸烷-1-甲醇
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3,5-二甲基-1-(羟甲基)金刚烷
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3,5-二甲基金刚烷-1-甲醇
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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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18.51042
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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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2.5074067
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LogD (pH = 7.4)
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2.5074067
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Log P
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2.5074067
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Molar Refractivity
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57.396 cm3
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Polarizability
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23.111126 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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1
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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