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(1S,2R,4S)-2-(2-phenylpropan-2-yl)-4-(propan-2-yl)cyclohexan-1-ol
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ChemBase ID:
151060
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Molecular Formular:
C18H28O
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Molecular Mass:
260.41432
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Monoisotopic Mass:
260.21401552
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SMILES and InChIs
SMILES:
CC(C)[C@H]1CC[C@@H]([C@H](C1)C(C)(C)c1ccccc1)O
Canonical SMILES:
CC([C@H]1CC[C@@H]([C@H](C1)C(c1ccccc1)(C)C)O)C
InChI:
InChI=1S/C18H28O/c1-13(2)14-10-11-17(19)16(12-14)18(3,4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10-12H2,1-4H3/t14-,16-,17-/m0/s1
InChIKey:
ZJHNUUVRRFRSFM-XIRDDKMYSA-N
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Cite this record
CBID:151060 http://www.chembase.cn/molecule-151060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,4S)-2-(2-phenylpropan-2-yl)-4-(propan-2-yl)cyclohexan-1-ol
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IUPAC Traditional name
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(1S,2R,4S)-4-isopropyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
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Synonyms
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(1S,2R,4S)-(+)-4-(1-Methylethyl)-2-(1-methyl-1-phenylethyl)cyclohexanol
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(1S,2R,4S)-(+)-4-(1-甲基乙基)-2-(1-甲基-1-苯基乙基)环己醇
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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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14.922459
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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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4.829712
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LogD (pH = 7.4)
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4.829712
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Log P
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4.829712
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Molar Refractivity
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81.165 cm3
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Polarizability
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32.28846 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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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
453420
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Packaging 1 g in glass bottle Application Cyclohexyl-based chiral auxiliary that provides equal or greater levels of asymmetric induction when compared to menthol or 8-phenylmenthol in a variety of reactions.1,2,3,4 |
PATENTS
PATENTS
PubChem Patent
Google Patent