(1R,2R,4R)-1-methyl-2-{[2-(2H3)methylphenyl](2H2)methoxy}-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

• ChemBase ID: 164777
• Molecular Formular: C18H26O2
• Molecular Mass: 274.39784
• Monoisotopic Mass: 274.19328007
• SMILES: C1[C@@]2([C@@H](C[C@@](C1)(O2)C(C)C)OCc1c(cccc1)C)C
• Canonical SMILES: CC([C@@]12CC[C@@](O2)([C@@H](C1)OCc1ccccc1C)C)C
• InChI: InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17-,18-/m1/s1
• InChIKey: QMTNOLKHSWIQBE-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-1-methyl-2-{[2-(^2H₃)methylphenyl](^2H₂)methoxy}-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1R,2R,4R)-4-isopropyl-1-methyl-2-{[2-(^2H₃)methylphenyl](^2H₂)methoxy}-7-oxabicyclo[2.2.1]heptane
• Synonyms: (1R,2S,4S)-rel-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane-d5; exo-(±)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane-d5; Cinch-d5; SD 95481-d5; Cinmethylin-d5

Database IDs

• PubChem SID: 162258912
• PubChem CID: 71314870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2376504
• LogD (pH = 7.4): 4.2376504
• Log P: 4.2376504
• Molar Refractivity: 81.4298 cm^3
• Polarizability: 32.36432 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C475402

Labelled Cinmethylin (C475400). Cinmethylin is used as pre-emergence grass herbicide. Cinmethylin is member of the cineole eucalyptol family.

REFERENCES

• Lee, P.W., et al.: J. Agric. Food Chem., 34, 162 (1986)
• Grayson, B.T., et al.: Pestic. Sci., 21, 143 (1986)