(1R,4aS,8aS)-2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 198640
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)c1ccccc1
• InChI: InChI=1S/C23H25NO4/c25-22(16-6-2-1-3-7-16)24-13-12-23(26)11-5-4-8-18(23)21(24)17-9-10-19-20(14-17)28-15-27-19/h1-3,6-7,9-10,14,18,21,26H,4-5,8,11-13,15H2/t18-,21-,23-/m0/s1
• InChIKey: HXBUTHZDPIEXQP-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164254550
• PubChem CID: 16399216

CALCULATED PROPERTIES

• Acid pKa: 14.449719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2600353
• LogD (pH = 7.4): 3.2600367
• Log P: 3.260037
• Molar Refractivity: 105.0812 cm^3
• Polarizability: 40.95198 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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