7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 203521
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H29NO6/c1-32-20-7-5-18(6-8-20)23-15-26(30)34-24-14-21(9-10-22(23)24)33-17-25(29)28-13-12-27(31)11-3-2-4-19(27)16-28/h5-10,14-15,19,31H,2-4,11-13,16-17H2,1H3/t19-,27-/m0/s1
• InChIKey: ZWZJBKQPQGHQFE-PPHZAIPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164259431
• PubChem CID: 16400777

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6009336
• LogD (pH = 7.4): 2.6009333
• Log P: 2.6009336
• Molar Refractivity: 135.8296 cm^3
• Polarizability: 49.11639 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds