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

• ChemBase ID: 200145
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C26H31NO4/c1-30-21-11-6-19(7-12-21)8-15-24(28)27-18-17-26(29)16-4-3-5-23(26)25(27)20-9-13-22(31-2)14-10-20/h6-15,23,25,29H,3-5,16-18H2,1-2H3/b15-8+/t23-,25-,26-/m0/s1
• InChIKey: XAXWXKBSOOOXDQ-KMPHKNMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256055
• PubChem CID: 11875290

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8265374
• LogD (pH = 7.4): 3.8267162
• Log P: 3.8267183
• Molar Refractivity: 121.9864 cm^3
• Polarizability: 47.253662 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