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155348-06-4 molecular structure
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(1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol

ChemBase ID: 304492
Molecular Formular: C10H20O3
Molecular Mass: 188.264
Monoisotopic Mass: 188.1412445
SMILES and InChIs

SMILES:
C1C[C@H]([C@H](C[C@]1(O)C)O)C(C)(C)O
Canonical SMILES:
O[C@H]1C[C@@](C)(O)CC[C@H]1C(O)(C)C
InChI:
InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChIKey:
JRNAYJOJYCECDH-WEDXCCLWSA-N

Cite this record

CBID:304492 http://www.chembase.cn/molecule-304492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
IUPAC Traditional name
(1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
Synonyms
p-Menthane-1,3,8-triol
CAS Number
155348-06-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00692
Data Source Data ID Price
BioBioPha
BBP00692 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.421539  H Acceptors
H Donor LogD (pH = 5.5) -0.23123977 
LogD (pH = 7.4) -0.23123981  Log P -0.23123977 
Molar Refractivity 50.8981 cm3 Polarizability 20.293112 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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