(1S,4aS,8aR)-1-(2H-1,3-benzodioxol-5-yl)-decahydroisoquinolin-4a-ol hydrochloride

• ChemBase ID: 208249
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: [C@@H]12[C@@H](c3cc4c(OCO4)cc3)NCC[C@@]1(O)CCCC2.Cl
• Canonical SMILES: O[C@@]12CCCC[C@@H]2[C@H](NCC1)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C16H21NO3.ClH/c18-16-6-2-1-3-12(16)15(17-8-7-16)11-4-5-13-14(9-11)20-10-19-13;/h4-5,9,12,15,17-18H,1-3,6-8,10H2;1H/t12-,15-,16+;/m1./s1
• InChIKey: DITOQWZLWXPPPU-GDXZHDAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aS,8aR)-1-(2H-1,3-benzodioxol-5-yl)-decahydroisoquinolin-4a-ol hydrochloride
• IUPAC Traditional name: (1S,4aS,8aR)-1-(2H-1,3-benzodioxol-5-yl)-octahydro-1H-isoquinolin-4a-ol hydrochloride

Database IDs

• PubChem SID: 164264159
• PubChem CID: 52994050

CALCULATED PROPERTIES

• Acid pKa: 14.452216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2893863
• LogD (pH = 7.4): 0.096177034
• Log P: 1.7959201
• Molar Refractivity: 74.8448 cm^3
• Polarizability: 30.05035 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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