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

• ChemBase ID: 202235
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(cc1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H35NO5/c1-19-7-9-22(10-8-19)18-35-26-12-11-24-20(2)25(29(33)36-28(24)21(26)3)16-27(32)31-15-14-30(34)13-5-4-6-23(30)17-31/h7-12,23,34H,4-6,13-18H2,1-3H3/t23-,30-/m0/s1
• InChIKey: ZNMXXUPBGSQMME-JHOBJCJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258145
• PubChem CID: 16400036

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4180107
• LogD (pH = 7.4): 4.4180107
• Log P: 4.4180107
• Molar Refractivity: 139.3296 cm^3
• Polarizability: 53.804234 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