3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 203415
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(c(c1)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C30H35NO5/c1-19-7-8-20(2)22(14-19)18-35-24-9-10-25-21(3)26(29(33)36-27(25)15-24)16-28(32)31-13-12-30(34)11-5-4-6-23(30)17-31/h7-10,14-15,23,34H,4-6,11-13,16-18H2,1-3H3/t23-,30-/m0/s1
• InChIKey: ZAGYULRRGSGPJG-JHOBJCJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(2,5-dimethylphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164259325
• PubChem CID: 16400730

CALCULATED PROPERTIES

• Acid pKa: 14.286858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4180107
• LogD (pH = 7.4): 4.4180107
• Log P: 4.4180107
• Molar Refractivity: 139.3296 cm^3
• Polarizability: 53.801952 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds