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

• ChemBase ID: 203932
• Molecular Formular: C32H37NO5
• Molecular Mass: 515.63988
• Monoisotopic Mass: 515.26717329
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C32H37NO5/c1-22-26-13-15-28(37-20-8-11-24-9-4-3-5-10-24)23(2)30(26)38-31(35)27(22)14-16-29(34)33-19-18-32(36)17-7-6-12-25(32)21-33/h3-5,8-11,13,15,25,36H,6-7,12,14,16-21H2,1-2H3/b11-8+/t25-,32-/m0/s1
• InChIKey: WGNHGJQJUGDNBZ-WBRRUNAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259842
• PubChem CID: 16401015

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9590693
• LogD (pH = 7.4): 4.9590735
• Log P: 4.9590735
• Molar Refractivity: 149.208 cm^3
• Polarizability: 57.40149 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds