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

• ChemBase ID: 203490
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C28H31NO5/c1-19-23-11-10-22(33-18-20-7-3-2-4-8-20)15-25(23)34-27(31)24(19)16-26(30)29-14-13-28(32)12-6-5-9-21(28)17-29/h2-4,7-8,10-11,15,21,32H,5-6,9,12-14,16-18H2,1H3/t21-,28-/m0/s1
• InChIKey: RSBLEVQCACWQDW-KMRXNPHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259400
• PubChem CID: 16400766

CALCULATED PROPERTIES

• Acid pKa: 14.286858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3911676
• LogD (pH = 7.4): 3.3911679
• Log P: 3.3911679
• Molar Refractivity: 129.2472 cm^3
• Polarizability: 50.274433 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