3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol

• ChemBase ID: 305623
• Molecular Formular: C21H26O4
• Molecular Mass: 342.42874
• Monoisotopic Mass: 342.18310931
• SMILES: c1(cc(cc(c1)CCc1c(c(c(cc1)OC)O)CC=C(C)C)O)OC
• Canonical SMILES: COc1cc(CCc2ccc(c(c2CC=C(C)C)O)OC)cc(c1)O
• InChI: InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3
• InChIKey: NGQFSSVGVDXEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol
• IUPAC Traditional name: 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol
• Synonyms: Canniprene

Database IDs

• CAS Number: 70677-47-3

CALCULATED PROPERTIES

• Acid pKa: 9.3944845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.315647
• LogD (pH = 7.4): 5.3113437
• Log P: 5.3157024
• Molar Refractivity: 101.5272 cm^3
• Polarizability: 38.660225 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder