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70434-92-3 molecular structure
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2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol

ChemBase ID: 126376
Molecular Formular: C22H36O2
Molecular Mass: 332.52004
Monoisotopic Mass: 332.27153039
SMILES and InChIs

SMILES:
CCCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O
Canonical SMILES:
CCCCCCCC(c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O)(C)C
InChI:
InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKey:
HNMJDLVMIUDJNH-MJGOQNOKSA-N

Cite this record

CBID:126376 http://www.chembase.cn/molecule-126376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
IUPAC Traditional name
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
Synonyms
Cannabicyclohexanol
CAS Number
70434-92-3
PubChem SID
162220710
PubChem CID
12788231
12788230
Chemspider ID
26668381
Wikipedia Title
Cannabicyclohexanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.480125  H Acceptors
H Donor LogD (pH = 5.5) 6.610415 
LogD (pH = 7.4) 6.6100607  Log P 6.6104193 
Molar Refractivity 102.1719 cm3 Polarizability 40.157997 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Illegal in Germany and France, Class B (UK),United States: Schedule 1 expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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