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

• ChemBase ID: 198943
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C26H31NO4/c1-30-20-13-10-19(11-14-20)12-15-24(28)27-18-17-26(29)16-6-5-8-22(26)25(27)21-7-3-4-9-23(21)31-2/h3-4,7,9-15,22,25,29H,5-6,8,16-18H2,1-2H3/b15-12+/t22-,25-,26-/m0/s1
• InChIKey: GRPDIUHLLNROLW-LMKUQVRJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254853
• PubChem CID: 11875202

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.826539
• LogD (pH = 7.4): 3.8267162
• Log P: 3.8267183
• Molar Refractivity: 121.9864 cm^3
• Polarizability: 47.253933 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