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66432-63-1 molecular structure
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2-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}oxane

ChemBase ID: 178412
Molecular Formular: C25H48O2
Molecular Mass: 380.64742
Monoisotopic Mass: 380.36543078
SMILES and InChIs

SMILES:
C(CCC[C@H](CCC[C@H](CCC/C(=C/COC1OCCCC1)/C)C)C)(C)C
Canonical SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/COC1CCCCO1)/C
InChI:
InChI=1S/C25H48O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)18-20-27-25-17-6-7-19-26-25/h18,21-23,25H,6-17,19-20H2,1-5H3/b24-18+/t22-,23-,25?/m1/s1
InChIKey:
LZUGECIXUUUMEW-NDCQMZIQSA-N

Cite this record

CBID:178412 http://www.chembase.cn/molecule-178412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}oxane
IUPAC Traditional name
2-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}oxane
Synonyms
Tetrahydro-2-[[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]oxy]-2H-pyran
3,7,111,15-Tetramethylhexadecane-2-en-1-yl Tetrahydro-2H-pyran-2-yl Ether
Tetrahydropyranylphytol
CAS Number
66432-63-1
PubChem SID
164234322
PubChem CID
46783047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T295520 external link Add to cart
PubChem 46783047 external link
Data Source Data ID Price
TRC
T295520 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.582244  LogD (pH = 7.4) 8.582244 
Log P 8.582244  Molar Refractivity 119.022 cm3
Polarizability 47.23501 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate 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 - T295520 external link
Intermediate for the preparation of Neophytadiene.

REFERENCES

REFERENCES

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  • • Marson, C.M., et al.: Bioorg. Med. Chem. Lett., 12, 255 (2002).
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PATENTS

PATENTS

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INTERNET

INTERNET

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