(2E)-1-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 210802
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H35NO6/c1-32-21-11-9-20(10-12-21)26-22-7-5-6-14-28(22,31)15-16-29(26)25(30)13-8-19-17-23(33-2)27(35-4)24(18-19)34-3/h8-13,17-18,22,26,31H,5-7,14-16H2,1-4H3/b13-8+
• InChIKey: HJEXUIUMAWTMIL-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164266712
• PubChem CID: 6216934

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5111957
• LogD (pH = 7.4): 3.5113735
• Log P: 3.511376
• Molar Refractivity: 134.9128 cm^3
• Polarizability: 52.296196 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds