(4aS,8aS)-2-[4-(pentyloxy)benzoyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 203346
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: N1(C(=O)c2ccc(cc2)OCCCCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H31NO3/c1-2-3-6-15-25-19-10-8-17(9-11-19)20(23)22-14-13-21(24)12-5-4-7-18(21)16-22/h8-11,18,24H,2-7,12-16H2,1H3/t18-,21-/m0/s1
• InChIKey: PHXAHNHFSUYNBQ-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(pentyloxy)benzoyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[4-(pentyloxy)benzoyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164259256
• PubChem CID: 11875760

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.463357
• LogD (pH = 7.4): 3.4633596
• Log P: 3.4633596
• Molar Refractivity: 99.9693 cm^3
• Polarizability: 38.777145 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds