(1R,4aS,8aS)-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 199576
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: [C@H]12[C@H](c3cc(c(cc3)O)OC)NCC[C@@]1(O)CCCC2.Cl
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1NCC[C@@]2([C@H]1CCCC2)O.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-20-14-10-11(5-6-13(14)18)15-12-4-2-3-7-16(12,19)8-9-17-15;/h5-6,10,12,15,17-19H,2-4,7-9H2,1H3;1H/t12-,15-,16-;/m0./s1
• InChIKey: SUZLOVGEFKXVQL-VMESOOAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255486
• PubChem CID: 52993868

CALCULATED PROPERTIES

• Acid pKa: 10.036455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3821658
• LogD (pH = 7.4): -0.017033523
• Log P: 1.3059175
• Molar Refractivity: 77.522 cm^3
• Polarizability: 30.708593 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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