7-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 202348
• Molecular Formular: C28H30ClNO5
• Molecular Mass: 495.9945
• Monoisotopic Mass: 495.18125075
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C28H30ClNO5/c1-17-18(2)27(32)35-24-15-21(10-11-22(17)24)34-16-25(31)30-14-13-28(33)12-4-3-5-23(28)26(30)19-6-8-20(29)9-7-19/h6-11,15,23,26,33H,3-5,12-14,16H2,1-2H3/t23-,26?,28-/m0/s1
• InChIKey: RQAOWPXMYCUDAF-HGAQVFRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164258258
• PubChem CID: 16400104

CALCULATED PROPERTIES

• Acid pKa: 14.445965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.408636
• LogD (pH = 7.4): 4.408636
• Log P: 4.408636
• Molar Refractivity: 133.5404 cm^3
• Polarizability: 52.153214 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds