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

• ChemBase ID: 208178
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: [C@H]1(N(C(=O)/C=C/c2cc3c(OCO3)cc2)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/c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C27H31NO6/c1-31-19-8-10-22(32-2)20(16-19)26-21-5-3-4-12-27(21,30)13-14-28(26)25(29)11-7-18-6-9-23-24(15-18)34-17-33-23/h6-11,15-16,21,26,30H,3-5,12-14,17H2,1-2H3/b11-7+/t21-,26-,27-/m0/s1
• InChIKey: KEKPWUFWEMJLKP-RJHBRUQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264088
• PubChem CID: 16402115

CALCULATED PROPERTIES

• Acid pKa: 14.449585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4497728
• LogD (pH = 7.4): 3.4499495
• Log P: 3.449952
• Molar Refractivity: 127.7533 cm^3
• Polarizability: 49.726414 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds