methyl (1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase ID: 198440
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC
• InChI: InChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17-,19-/m0/s1
• InChIKey: PTRMFMMOKSBZOP-IEZWGBDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: methyl (1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxylate

Database IDs

• PubChem SID: 164254350
• PubChem CID: 7084259

CALCULATED PROPERTIES

• Acid pKa: 14.449378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6010568
• LogD (pH = 7.4): 2.6010568
• Log P: 2.6010568
• Molar Refractivity: 91.4792 cm^3
• Polarizability: 36.011486 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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