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

• ChemBase ID: 200911
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OCC)CCCC2)O
• InChI: InChI=1S/C20H29NO4/c1-3-24-17-11-6-5-9-15(17)18-16-10-7-8-12-20(16,23)13-14-21(18)19(22)25-4-2/h5-6,9,11,16,18,23H,3-4,7-8,10,12-14H2,1-2H3/t16-,18-,20-/m0/s1
• InChIKey: DACSVXUPQCTHND-QRFRQXIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256821
• PubChem CID: 908664

CALCULATED PROPERTIES

• Acid pKa: 14.449378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9578648
• LogD (pH = 7.4): 2.9578648
• Log P: 2.9578648
• Molar Refractivity: 96.2278 cm^3
• Polarizability: 37.85008 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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