(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 199192
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)c1occc1
• Canonical SMILES: COc1ccc(cc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccco1)OC
• InChI: InChI=1S/C22H27NO5/c1-26-15-8-9-18(27-2)16(14-15)20-17-6-3-4-10-22(17,25)11-12-23(20)21(24)19-7-5-13-28-19/h5,7-9,13-14,17,20,25H,3-4,6,10-12H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: DZBUYJGHEJWNPI-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255102
• PubChem CID: 7086828

CALCULATED PROPERTIES

• Acid pKa: 14.449581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3817074
• LogD (pH = 7.4): 2.3817074
• Log P: 2.3817074
• Molar Refractivity: 104.6316 cm^3
• Polarizability: 40.41919 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds