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

• ChemBase ID: 203043
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H31NO5/c1-19-23-11-10-22(16-25(23)34-27(31)24(19)15-20-7-3-2-4-8-20)33-18-26(30)29-14-13-28(32)12-6-5-9-21(28)17-29/h2-4,7-8,10-11,16,21,32H,5-6,9,12-15,17-18H2,1H3/t21-,28-/m0/s1
• InChIKey: GBHPWWJUMFPQSY-KMRXNPHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258953
• PubChem CID: 16400499

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.598724
• LogD (pH = 7.4): 3.598724
• Log P: 3.598724
• Molar Refractivity: 129.1488 cm^3
• Polarizability: 50.277596 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds