(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 200473
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: [C@H]12[C@H](c3cc(c(cc3)O)OCC)NCC[C@@]1(O)CCCC2.Cl
• Canonical SMILES: CCOc1cc(ccc1O)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16;/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3;1H/t13-,16-,17-;/m0./s1
• InChIKey: BSTHSXXQGNLQIR-MGMDSTOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164256383
• PubChem CID: 52993883

CALCULATED PROPERTIES

• Acid pKa: 10.026071
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.024875
• LogD (pH = 7.4): 0.34129915
• Log P: 1.655914
• Molar Refractivity: 82.2706 cm^3
• Polarizability: 32.54951 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds