5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one

C36H38ClNO5 — CID 124894203

About 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one

5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one (PubChem CID 124894203) has the molecular formula C36H38ClNO5 and a molecular weight of 600.16 g/mol. Its IUPAC name is 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one
• PubChem CID: 124894203
• Molecular Formula: C36H38ClNO5
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.24
• IUPAC Name: 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one
• SMILES: Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(Cl)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
• InChI: InChI=1S/C36H38ClNO5/c1-22-19-30(32-23(2)28(35(40)43-31(32)20-22)21-25-9-5-4-6-10-25)42-24(3)34(39)38-18-17-36(41)16-8-7-11-29(36)33(38)26-12-14-27(37)15-13-26/h4-6,9-10,12-15,19-20,24,29,33,41H,7-8,11,16-18,21H2,1-3H3/t24-,29+,33-,36-/m1/s1
• InChIKey: FATPWFRRUDRUAS-UHGIWGQXSA-N
• XLogP: 7.32
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one?

The IUPAC name of 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one (CID 124894203) is 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one.

What is the SMILES notation for 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one?

The canonical SMILES for 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one is Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(Cl)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1.

What is the InChIKey of 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one?

The InChIKey is FATPWFRRUDRUAS-UHGIWGQXSA-N. The full InChI is InChI=1S/C36H38ClNO5/c1-22-19-30(32-23(2)28(35(40)43-31(32)20-22)21-25-9-5-4-6-10-25)42-24(3)34(39)38-18-17-36(41)16-8-7-11-29(36)33(38)26-12-14-27(37)15-13-26/h4-6,9-10,12-15,19-20,24,29,33,41H,7-8,11,16-18,21H2,1-3H3/t24-,29+,33-,36-/m1/s1.

What are the key properties of 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one?

5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one has a molecular weight of 600.16 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one is sourced from PubChem (CID 124894203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).