(4aS,8aS)-2-(3,4-dimethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 202636
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c1-22-15-7-6-13(11-16(15)23-2)17(20)19-10-9-18(21)8-4-3-5-14(18)12-19/h6-7,11,14,21H,3-5,8-10,12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: YRNZWOUDAACXRP-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(3,4-dimethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(3,4-dimethoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164258546
• PubChem CID: 8721815

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5372185
• LogD (pH = 7.4): 1.5372206
• Log P: 1.5372207
• Molar Refractivity: 87.9579 cm^3
• Polarizability: 33.94845 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds