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

• ChemBase ID: 202671
• Molecular Formular: C33H41NO5
• Molecular Mass: 531.68234
• Monoisotopic Mass: 531.29847342
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)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(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C33H41NO5/c1-21-26-13-14-28(38-20-23-9-11-24(12-10-23)32(3,4)5)22(2)30(26)39-31(36)27(21)18-29(35)34-17-16-33(37)15-7-6-8-25(33)19-34/h9-14,25,37H,6-8,15-20H2,1-5H3/t25-,33-/m0/s1
• InChIKey: VKEQSYCXRIUDTA-JQJBXXCASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258581
• PubChem CID: 16400291

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4496455
• LogD (pH = 7.4): 5.4496455
• Log P: 5.4496455
• Molar Refractivity: 152.9543 cm^3
• Polarizability: 59.326427 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