(2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 201918
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: [C@H]1(N(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C28H35NO6/c1-32-20-10-12-23(33-2)21(18-20)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-11-24(34-3)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+/t22-,27-,28-/m0/s1
• InChIKey: RTBPURPJLYMUQJ-QZUKEFDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164257828
• PubChem CID: 16399961

CALCULATED PROPERTIES

• Acid pKa: 14.449585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5111969
• LogD (pH = 7.4): 3.5113735
• Log P: 3.511376
• Molar Refractivity: 134.9128 cm^3
• Polarizability: 52.2933 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds