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

• ChemBase ID: 202711
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)Cc1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H35NO5/c1-19-24-12-13-26(20(2)27(24)36-29(33)25(19)17-22-9-5-4-6-10-22)35-21(3)28(32)31-16-15-30(34)14-8-7-11-23(30)18-31/h4-6,9-10,12-13,21,23,34H,7-8,11,14-18H2,1-3H3/t21?,23-,30-/m0/s1
• InChIKey: JSKCDKUXMRBVSU-LULYYXHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258621
• PubChem CID: 16400313

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• 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: 53.884476 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