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70434-49-0 molecular structure
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(1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol

ChemBase ID: 164957
Molecular Formular: C28H40O2
Molecular Mass: 408.616
Monoisotopic Mass: 408.30283052
SMILES and InChIs

SMILES:
C1CC[C@@H](C[C@@H]1O)c1ccc(cc1OCc1ccccc1)C(CCCCCC)(C)C
Canonical SMILES:
CCCCCCC(c1ccc(c(c1)OCc1ccccc1)[C@H]1CCC[C@H](C1)O)(C)C
InChI:
InChI=1S/C28H40O2/c1-4-5-6-10-18-28(2,3)24-16-17-26(23-14-11-15-25(29)19-23)27(20-24)30-21-22-12-8-7-9-13-22/h7-9,12-13,16-17,20,23,25,29H,4-6,10-11,14-15,18-19,21H2,1-3H3/t23-,25+/m0/s1
InChIKey:
XLRWCRGAMYGBSU-UKILVPOCSA-N

Cite this record

CBID:164957 http://www.chembase.cn/molecule-164957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
IUPAC Traditional name
(1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
Synonyms
cis-3-[4-(1,1-Dimethylheptyl)-2-(phenylmethoxy)phenyl]-cyclohexanol
CP-47947 Benzyl Ether
CAS Number
70434-49-0
PubChem SID
162259091
PubChem CID
54476124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C781315 external link Add to cart
PubChem 54476124 external link
Data Source Data ID Price
TRC
C781315 external link Add to cart Please log in.
Data Source Data ID
PubChem 54476124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.241477  H Acceptors
H Donor LogD (pH = 5.5) 8.036218 
LogD (pH = 7.4) 8.036218  Log P 8.036218 
Molar Refractivity 126.6658 cm3 Polarizability 49.857277 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C781315 external link
CP-47947 (C781315) derivative. A 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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