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

• ChemBase ID: 198437
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H37NO4/c1-20(2)22-11-8-21(9-12-22)10-15-27(31)30-18-17-29(32)16-6-5-7-25(29)28(30)24-14-13-23(33-3)19-26(24)34-4/h8-15,19-20,25,28,32H,5-7,16-18H2,1-4H3/b15-10+/t25-,28-,29-/m0/s1
• InChIKey: MMZCJIUBMRKRDI-AJBWBGHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254347
• PubChem CID: 16399179

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0715485
• LogD (pH = 7.4): 5.0717254
• Log P: 5.0717278
• Molar Refractivity: 136.1772 cm^3
• Polarizability: 52.704033 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds