7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 202408
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C27H29NO6/c1-18-26(34-20-8-3-2-4-9-20)25(30)22-11-10-21(15-23(22)33-18)32-17-24(29)28-14-13-27(31)12-6-5-7-19(27)16-28/h2-4,8-11,15,19,31H,5-7,12-14,16-17H2,1H3/t19-,27-/m0/s1
• InChIKey: ZULAYDAUCPJFTB-PPHZAIPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-2-methyl-3-phenoxychromen-4-one

Database IDs

• PubChem SID: 164258318
• PubChem CID: 16400144

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.970628
• LogD (pH = 7.4): 2.970628
• Log P: 2.970628
• Molar Refractivity: 127.5996 cm^3
• Polarizability: 49.034542 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