(4aS,8aS)-2-(3,4,5-trimethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 202812
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H27NO5/c1-23-15-10-13(11-16(24-2)17(15)25-3)18(21)20-9-8-19(22)7-5-4-6-14(19)12-20/h10-11,14,22H,4-9,12H2,1-3H3/t14-,19-/m0/s1
• InChIKey: BVMMSLVSUARYEL-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(3,4,5-trimethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(3,4,5-trimethoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164258722
• PubChem CID: 11875670

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3795477
• LogD (pH = 7.4): 1.3795494
• Log P: 1.3795494
• Molar Refractivity: 94.4211 cm^3
• Polarizability: 36.487144 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds