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

• ChemBase ID: 201982
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC
• InChI: InChI=1S/C18H25NO4/c1-22-14-8-6-13(7-9-14)16-15-5-3-4-10-18(15,21)11-12-19(16)17(20)23-2/h6-9,15-16,21H,3-5,10-12H2,1-2H3/t15-,16-,18-/m0/s1
• InChIKey: JXLWJCVCHNLVIM-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257892
• PubChem CID: 7088442

CALCULATED PROPERTIES

• Acid pKa: 14.449513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2442489
• LogD (pH = 7.4): 2.2442489
• Log P: 2.2442489
• Molar Refractivity: 86.7306 cm^3
• Polarizability: 34.173576 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds