3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-tert-butylphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 203087
• Molecular Formular: C32H39NO5
• Molecular Mass: 517.65576
• Monoisotopic Mass: 517.28282335
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(C)(C)C)cc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C32H39NO5/c1-21-26-13-12-25(37-20-22-8-10-23(11-9-22)31(2,3)4)17-28(26)38-30(35)27(21)18-29(34)33-16-15-32(36)14-6-5-7-24(32)19-33/h8-13,17,24,36H,5-7,14-16,18-20H2,1-4H3/t24-,32-/m0/s1
• InChIKey: ZNDIKTOTXORECR-BNHRFMORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-tert-butylphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258997
• PubChem CID: 16400521

CALCULATED PROPERTIES

• Acid pKa: 14.286858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.936224
• LogD (pH = 7.4): 4.936224
• Log P: 4.9362245
• Molar Refractivity: 147.9131 cm^3
• Polarizability: 57.55968 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds