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1330261-08-9 molecular structure
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2-[(1S)-3-hydroxy(2,2,3,4,4-2H5)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

ChemBase ID: 164956
Molecular Formular: C21H34O2
Molecular Mass: 318.49346
Monoisotopic Mass: 318.25588033
SMILES and InChIs

SMILES:
C1CC[C@@H](CC1O)c1ccc(cc1O)C(CCCCCC)(C)C
Canonical SMILES:
CCCCCCC(c1ccc(c(c1)O)[C@H]1CCCC(C1)O)(C)C
InChI:
InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18?/m0/s1
InChIKey:
ZWWRREXSUJTKNN-ATNAJCNCSA-N

Cite this record

CBID:164956 http://www.chembase.cn/molecule-164956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S)-3-hydroxy(2,2,3,4,4-2H5)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
IUPAC Traditional name
2-[(1S)-3-hydroxy(2,2,3,4,4-2H5)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Synonyms
rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol-d5
(+/-)-CP 47497-d5
CP-47947-d5
CAS Number
1330261-08-9
PubChem SID
162259090
PubChem CID
71314977

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C781312 external link Add to cart
PubChem 71314977 external link
Data Source Data ID Price
TRC
C781312 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.480125  H Acceptors
H Donor LogD (pH = 5.5) 6.1658463 
LogD (pH = 7.4) 6.165492  Log P 6.1658506 
Molar Refractivity 97.5709 cm3 Polarizability 38.31313 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C781312 external link
A labelled cannabinoid receptor ligand.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Huffman, J., et al.: Bioorg Med. Chem., 9, 2863 (2001)
  • • Govaerts, S., et al.: Eur. J. Pharm. Sci., 23, 233 (2001)
  • • Bosier, B., et al.: J. Neurochem., 102, 1996 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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