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

• ChemBase ID: 203693
• Molecular Formular: C31H37NO5
• Molecular Mass: 503.62918
• Monoisotopic Mass: 503.26717329
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(c(c1)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C31H37NO5/c1-20-7-8-21(2)23(16-20)19-36-25-9-10-26-22(3)27(30(34)37-28(26)17-25)11-12-29(33)32-15-14-31(35)13-5-4-6-24(31)18-32/h7-10,16-17,24,35H,4-6,11-15,18-19H2,1-3H3/t24-,31-/m0/s1
• InChIKey: UYTQMEAOFGQCGZ-DLLPINGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259603
• PubChem CID: 16400874

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.862575
• LogD (pH = 7.4): 4.8625793
• Log P: 4.8625793
• Molar Refractivity: 143.9306 cm^3
• Polarizability: 55.643288 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