3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C32H36ClNO5 — CID 95371637

About 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 95371637) has the molecular formula C32H36ClNO5 and a molecular weight of 550.10 g/mol. Its IUPAC name is 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 95371637
• Molecular Formula: C32H36ClNO5
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: CC[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClNO5/c1-2-27(38-22-14-15-24-23-7-3-4-8-25(23)31(36)39-28(24)19-22)30(35)34-18-17-32(37)16-6-5-9-26(32)29(34)20-10-12-21(33)13-11-20/h10-15,19,26-27,29,37H,2-9,16-18H2,1H3/t26-,27-,29-,32-/m0/s1
• InChIKey: MLQDZVFHGSAEKR-GKDWDKOASA-N
• XLogP: 6.38
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.38
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 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 95371637) is 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The canonical SMILES for 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The InChIKey is MLQDZVFHGSAEKR-GKDWDKOASA-N. The full InChI is InChI=1S/C32H36ClNO5/c1-2-27(38-22-14-15-24-23-7-3-4-8-25(23)31(36)39-28(24)19-22)30(35)34-18-17-32(37)16-6-5-9-26(32)29(34)20-10-12-21(33)13-11-20/h10-15,19,26-27,29,37H,2-9,16-18H2,1H3/t26-,27-,29-,32-/m0/s1.

What are the key properties of 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 550.10 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 95371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).