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

• ChemBase ID: 199886
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27NO3/c1-27-20-13-6-5-11-18(20)21-19-12-7-8-14-23(19,26)15-16-24(21)22(25)17-9-3-2-4-10-17/h2-6,9-11,13,19,21,26H,7-8,12,14-16H2,1H3/t19-,21-,23-/m0/s1
• InChIKey: FPPSKLSVFGKMQD-RRPUWOKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255796
• PubChem CID: 7087035

CALCULATED PROPERTIES

• Acid pKa: 14.449586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4791305
• LogD (pH = 7.4): 3.4791322
• Log P: 3.4791322
• Molar Refractivity: 105.7775 cm^3
• Polarizability: 41.004402 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds