5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-benzyl-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 203391
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c1(c(c(=O)oc2c1c(OC(C(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H35NO5/c1-19-15-25(35-21(3)28(32)31-14-13-30(34)12-8-7-11-23(30)18-31)27-20(2)24(29(33)36-26(27)16-19)17-22-9-5-4-6-10-22/h4-6,9-10,15-16,21,23,34H,7-8,11-14,17-18H2,1-3H3/t21?,23-,30-/m0/s1
• InChIKey: CPVKNKCKVVLCRB-LULYYXHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-benzyl-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3-benzyl-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259301
• PubChem CID: 16400717

CALCULATED PROPERTIES

• Acid pKa: 14.469561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6809096
• LogD (pH = 7.4): 4.6809096
• Log P: 4.6809096
• Molar Refractivity: 138.6839 cm^3
• Polarizability: 53.88454 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds