methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase ID: 199229
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC)OC
• InChI: InChI=1S/C19H27NO5/c1-23-13-7-8-16(24-2)14(12-13)17-15-6-4-5-9-19(15,22)10-11-20(17)18(21)25-3/h7-8,12,15,17,22H,4-6,9-11H2,1-3H3/t15-,17-,19-/m0/s1
• InChIKey: YDOWJOYMAASYIJ-IEZWGBDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: methyl (1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxylate

Database IDs

• PubChem SID: 164255139
• PubChem CID: 7086841

CALCULATED PROPERTIES

• Acid pKa: 14.449376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0865777
• LogD (pH = 7.4): 2.0865774
• Log P: 2.0865777
• Molar Refractivity: 93.1938 cm^3
• Polarizability: 36.70739 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