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

• ChemBase ID: 202595
• Molecular Formular: C31H37NO5
• Molecular Mass: 503.62918
• Monoisotopic Mass: 503.26717329
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(cc1)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(cc1)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C31H37NO5/c1-20-7-9-23(10-8-20)19-36-27-13-11-25-21(2)26(30(34)37-29(25)22(27)3)12-14-28(33)32-17-16-31(35)15-5-4-6-24(31)18-32/h7-11,13,24,35H,4-6,12,14-19H2,1-3H3/t24-,31-/m0/s1
• InChIKey: CBABYBUTWKSTFX-DLLPINGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258505
• PubChem CID: 16400247

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: 55.645576 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