(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 201395
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: [C@H]1(c2cc3c(OCO3)cc2)[C@H]2[C@](CCN1C/C=C/c1ccccc1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2[C@@H](N(CC1)C/C=C/c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/b9-6+/t21-,24-,25-/m0/s1
• InChIKey: RDZKUDPALZMKLW-JSNZRONSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-2-[(2E)-3-phenylprop-2-en-1-yl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164257305
• PubChem CID: 11875420

CALCULATED PROPERTIES

• Acid pKa: 14.451318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6643773
• LogD (pH = 7.4): 3.4207306
• Log P: 4.5133567
• Molar Refractivity: 115.0707 cm^3
• Polarizability: 45.014954 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds