4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene

• ChemBase ID: 288185
• Molecular Formular: C17H27ClO3
• Molecular Mass: 314.84748
• Monoisotopic Mass: 314.1648724
• SMILES: COCCCOc1cc(C[C@@H](CCl)C(C)C)ccc1OC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)CCl
• InChI: InChI=1S/C17H27ClO3/c1-13(2)15(12-18)10-14-6-7-16(20-4)17(11-14)21-9-5-8-19-3/h6-7,11,13,15H,5,8-10,12H2,1-4H3/t15-/m0/s1
• InChIKey: OYYMMVGLRJVHEE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
• IUPAC Traditional name: 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
• Synonyms: (R)-4-(2-(Chloromethyl)-3-methylbutyl)-1-methoxy-2-(3-methoxypropoxy)benzene

Database IDs

• CAS Number: 324763-39-5
• PubChem SID: 180673716
• PubChem CID: 11449868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.08792
• LogD (pH = 7.4): 4.08792
• Log P: 4.08792
• Molar Refractivity: 87.7374 cm^3
• Polarizability: 34.37008 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%