(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 199331
• Molecular Formular: C26H33NO3
• Molecular Mass: 407.54512
• Monoisotopic Mass: 407.24604392
• SMILES: [C@H]1(c2cc(c(cc2)OC)OC)[C@H]2[C@](CCN1C/C=C/c1ccccc1)(O)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O
• InChI: InChI=1S/C26H33NO3/c1-29-23-14-13-21(19-24(23)30-2)25-22-12-6-7-15-26(22,28)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28H,6-7,12,15-18H2,1-2H3/b11-8+/t22-,25-,26-/m0/s1
• InChIKey: KLLUXTMIHCIHJO-GXBHKBKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255241
• PubChem CID: 7086874

CALCULATED PROPERTIES

• Acid pKa: 14.451318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6924533
• LogD (pH = 7.4): 3.4422233
• Log P: 4.574781
• Molar Refractivity: 122.2302 cm^3
• Polarizability: 47.598118 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds