(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 201495
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1OC
• InChI: InChI=1S/C25H31NO5/c1-29-17-11-12-18(22(16-17)31-3)23-20-9-6-7-13-25(20,28)14-15-26(23)24(27)19-8-4-5-10-21(19)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3/t20-,23-,25-/m0/s1
• InChIKey: ISANWGVGUDGPST-OPHFCASCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257405
• PubChem CID: 7088221

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1637886
• LogD (pH = 7.4): 3.1637895
• Log P: 3.1637895
• Molar Refractivity: 118.7039 cm^3
• Polarizability: 46.046238 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