(2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 199755
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: [C@H]1(N(C(=O)/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccccc1)OC
• InChI: InChI=1S/C26H31NO4/c1-30-20-12-13-23(31-2)21(18-20)25-22-10-6-7-15-26(22,29)16-17-27(25)24(28)14-11-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22,25,29H,6-7,10,15-17H2,1-2H3/b14-11+/t22-,25-,26-/m0/s1
• InChIKey: ROXJCVJZPAJKGV-IURDAJEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164255665
• PubChem CID: 7086983

CALCULATED PROPERTIES

• Acid pKa: 14.449585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8265393
• LogD (pH = 7.4): 3.8267162
• Log P: 3.8267183
• Molar Refractivity: 121.9864 cm^3
• Polarizability: 47.25385 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds