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

• ChemBase ID: 202878
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)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(c2C)OCc1ccccc1
• InChI: InChI=1S/C29H33NO5/c1-19-23-11-12-25(34-18-21-8-4-3-5-9-21)20(2)27(23)35-28(32)24(19)16-26(31)30-15-14-29(33)13-7-6-10-22(29)17-30/h3-5,8-9,11-12,22,33H,6-7,10,13-18H2,1-2H3/t22-,29-/m0/s1
• InChIKey: FTEXZOUEYHZVIG-ZTOMLWHTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258788
• PubChem CID: 16400411

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9045892
• LogD (pH = 7.4): 3.9045892
• Log P: 3.9045894
• Molar Refractivity: 134.2884 cm^3
• Polarizability: 52.040424 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