2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]acetonitrile

• ChemBase ID: 210438
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: [C@H]1(c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CCN1CC#N)(O)CCCC2
• Canonical SMILES: N#CCN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C20H28N2O4/c1-24-16-12-14(13-17(25-2)19(16)26-3)18-15-6-4-5-7-20(15,23)8-10-22(18)11-9-21/h12-13,15,18,23H,4-8,10-11H2,1-3H3/t15-,18-,20-/m0/s1
• InChIKey: DTQHIYZOPBPETJ-QSFXBCCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]acetonitrile

Database IDs

• PubChem SID: 164266348
• PubChem CID: 7093848

CALCULATED PROPERTIES

• Acid pKa: 14.451252
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5519795
• LogD (pH = 7.4): 1.6177466
• Log P: 1.618653
• Molar Refractivity: 98.8261 cm^3
• Polarizability: 38.67946 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds