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

• ChemBase ID: 200981
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H33NO5/c1-31-21-11-9-20(10-12-21)26-22-6-4-5-15-27(22,30)16-17-28(26)25(29)14-8-19-7-13-23(32-2)24(18-19)33-3/h7-14,18,22,26,30H,4-6,15-17H2,1-3H3/b14-8+/t22-,26-,27-/m0/s1
• InChIKey: HYIASVURUROYGZ-JNDMSYILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256891
• PubChem CID: 16399756

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6688666
• LogD (pH = 7.4): 3.6690447
• Log P: 3.669047
• Molar Refractivity: 128.4496 cm^3
• Polarizability: 49.771744 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds