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

• ChemBase ID: 200029
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31NO6/c1-31-19-8-9-20(23(16-19)32-2)26-21-5-3-4-12-27(21,30)13-14-28(26)25(29)11-7-18-6-10-22-24(15-18)34-17-33-22/h6-11,15-16,21,26,30H,3-5,12-14,17H2,1-2H3/b11-7+/t21-,26-,27-/m0/s1
• InChIKey: UWAISZMPTIQGJB-RJHBRUQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255939
• PubChem CID: 16399541

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• 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: 49.72731 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