(4aS,8aS)-2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 227085
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCOCC2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H31NO4/c1-26-19-7-5-17(6-8-19)21(11-14-27-15-12-21)20(24)23-13-10-22(25)9-3-2-4-18(22)16-23/h5-8,18,25H,2-4,9-16H2,1H3/t18-,22-/m0/s1
• InChIKey: KQJRFBKWEHOVBM-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164282995
• PubChem CID: 71754222

CALCULATED PROPERTIES

• Acid pKa: 14.470224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9515411
• LogD (pH = 7.4): 1.9515415
• Log P: 1.9515415
• Molar Refractivity: 104.1709 cm^3
• Polarizability: 40.804043 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds