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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 66432-63-1
• PubChem SID: 164234322
• PubChem CID: 46783047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.582244
• LogD (pH = 7.4): 8.582244
• Log P: 8.582244
• Molar Refractivity: 119.022 cm^3
• Polarizability: 47.23501 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane; Ethyl Acetate

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T295520

Intermediate for the preparation of Neophytadiene.

REFERENCES

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