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

• ChemBase ID: 200778
• Molecular Formular: C28H35NO5
• Molecular Mass: 465.5812
• Monoisotopic Mass: 465.25152323
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H35NO5/c1-4-34-23-11-6-5-9-21(23)27-22-10-7-8-16-28(22,31)17-18-29(27)26(30)15-13-20-12-14-24(32-2)25(19-20)33-3/h5-6,9,11-15,19,22,27,31H,4,7-8,10,16-18H2,1-3H3/b15-13+/t22-,27-,28-/m0/s1
• InChIKey: PWBHLTXQQFXZOH-YKVRKKEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256688
• PubChem CID: 16399709

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0256763
• LogD (pH = 7.4): 4.0258527
• Log P: 4.025855
• Molar Refractivity: 133.1982 cm^3
• Polarizability: 51.61325 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds