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

• ChemBase ID: 202390
• Molecular Formular: C30H33Cl2NO5
• Molecular Mass: 558.49272
• Monoisotopic Mass: 557.17357852
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(c(cc1)Cl)Cl)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)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C30H33Cl2NO5/c1-18-22-7-10-26(37-17-20-6-9-24(31)25(32)15-20)19(2)28(22)38-29(35)23(18)8-11-27(34)33-14-13-30(36)12-4-3-5-21(30)16-33/h6-7,9-10,15,21,36H,3-5,8,11-14,16-17H2,1-2H3/t21-,30-/m0/s1
• InChIKey: ZVKRFDOBMVCBTE-JRPXNJEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258300
• PubChem CID: 16400134

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.557243
• LogD (pH = 7.4): 5.557247
• Log P: 5.557247
• Molar Refractivity: 148.499 cm^3
• Polarizability: 57.677956 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds