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

• ChemBase ID: 198927
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c1-22-15-9-4-3-7-13(15)16-14-8-5-6-10-18(14,21)11-12-19(16)17(20)23-2/h3-4,7,9,14,16,21H,5-6,8,10-12H2,1-2H3/t14-,16-,18-/m0/s1
• InChIKey: JMXOIDJMADPXNT-ZVZYQTTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254837
• PubChem CID: 7086407

CALCULATED PROPERTIES

• Acid pKa: 14.449378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2442489
• LogD (pH = 7.4): 2.2442489
• Log P: 2.2442489
• Molar Refractivity: 86.7306 cm^3
• Polarizability: 34.17384 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds