(1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201734
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)c1occc1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccco1
• InChI: InChI=1S/C22H27NO4/c1-2-26-18-10-4-3-8-16(18)20-17-9-5-6-12-22(17,25)13-14-23(20)21(24)19-11-7-15-27-19/h3-4,7-8,10-11,15,17,20,25H,2,5-6,9,12-14H2,1H3/t17-,20-,22-/m0/s1
• InChIKey: VXZQZCBQALHONX-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2-ethoxyphenyl)-2-(furan-2-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257644
• PubChem CID: 7088326

CALCULATED PROPERTIES

• Acid pKa: 14.449583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8961868
• LogD (pH = 7.4): 2.8961866
• Log P: 2.8961868
• Molar Refractivity: 102.917 cm^3
• Polarizability: 39.72501 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds