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

• ChemBase ID: 205137
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1cc(OC)ccc1OC)CCCC2)O
• InChI: InChI=1S/C20H29NO5/c1-4-26-19(22)21-12-11-20(23)10-6-5-7-16(20)18(21)15-13-14(24-2)8-9-17(15)25-3/h8-9,13,16,18,23H,4-7,10-12H2,1-3H3/t16-,18-,20-/m0/s1
• InChIKey: AIWZZJMVRYIGMV-QRFRQXIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261047
• PubChem CID: 11875946

CALCULATED PROPERTIES

• Acid pKa: 14.449376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4433856
• LogD (pH = 7.4): 2.4433856
• Log P: 2.4433856
• Molar Refractivity: 97.9424 cm^3
• Polarizability: 38.542984 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds