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

• ChemBase ID: 208286
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccccc2OC)CCCC3)O)ccc1OC
• InChI: InChI=1S/C27H33NO5/c1-31-22-10-5-4-8-20(22)26-21-9-6-7-15-27(21,30)16-17-28(26)25(29)14-12-19-11-13-23(32-2)24(18-19)33-3/h4-5,8,10-14,18,21,26,30H,6-7,9,15-17H2,1-3H3/b14-12+/t21-,26-,27-/m0/s1
• InChIKey: JIHQTDJLIZESBR-GUHNQACCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264196
• PubChem CID: 16402175

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.668868
• LogD (pH = 7.4): 3.669045
• Log P: 3.669047
• Molar Refractivity: 128.4496 cm^3
• Polarizability: 49.77201 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