(1R,4aS,8aS)-2-benzoyl-1-(2,5-dimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 199060
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1)OC
• InChI: InChI=1S/C24H29NO4/c1-28-18-11-12-21(29-2)19(16-18)22-20-10-6-7-13-24(20,27)14-15-25(22)23(26)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,20,22,27H,6-7,10,13-15H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: PCHQBDVPZMJVCC-SSPYTLHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-benzoyl-1-(2,5-dimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-benzoyl-1-(2,5-dimethoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164254970
• PubChem CID: 7086471

CALCULATED PROPERTIES

• Acid pKa: 14.449584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3214593
• LogD (pH = 7.4): 3.3214607
• Log P: 3.321461
• Molar Refractivity: 112.2407 cm^3
• Polarizability: 43.519962 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds