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

• ChemBase ID: 203885
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)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(c2)OCc1ccccc1C
• InChI: InChI=1S/C30H35NO5/c1-20-7-3-4-8-22(20)19-35-24-10-11-25-21(2)26(29(33)36-27(25)17-24)12-13-28(32)31-16-15-30(34)14-6-5-9-23(30)18-31/h3-4,7-8,10-11,17,23,34H,5-6,9,12-16,18-19H2,1-2H3/t23-,30-/m0/s1
• InChIKey: IWVZTIPMCCRSSO-JHOBJCJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259795
• PubChem CID: 16400987

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3491535
• LogD (pH = 7.4): 4.349158
• Log P: 4.349158
• Molar Refractivity: 138.8894 cm^3
• Polarizability: 53.879555 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds