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

• ChemBase ID: 203304
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(OC)cccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H33NO6/c1-19-23-11-10-22(35-18-20-7-3-4-9-25(20)34-2)15-26(23)36-28(32)24(19)16-27(31)30-14-13-29(33)12-6-5-8-21(29)17-30/h3-4,7,9-11,15,21,33H,5-6,8,12-14,16-18H2,1-2H3/t21-,29-/m0/s1
• InChIKey: INJWYKXINWTLFR-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259214
• PubChem CID: 16400660

CALCULATED PROPERTIES

• Acid pKa: 14.286857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2334964
• LogD (pH = 7.4): 3.2334967
• Log P: 3.2334967
• Molar Refractivity: 135.7104 cm^3
• Polarizability: 52.798733 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds