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

• ChemBase ID: 203757
• Molecular Formular: C29H31Cl2NO5
• Molecular Mass: 544.46614
• Monoisotopic Mass: 543.15792846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(c(cc1)Cl)Cl)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)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C29H31Cl2NO5/c1-17-21-7-9-25(36-16-19-6-8-23(30)24(31)13-19)18(2)27(21)37-28(34)22(17)14-26(33)32-12-11-29(35)10-4-3-5-20(29)15-32/h6-9,13,20,35H,3-5,10-12,14-16H2,1-2H3/t20-,29-/m0/s1
• InChIKey: VOYCGAMYOSUCTJ-WRONEBCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259667
• PubChem CID: 16400913

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1126785
• LogD (pH = 7.4): 5.1126785
• Log P: 5.1126785
• Molar Refractivity: 143.898 cm^3
• Polarizability: 55.842426 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds