[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C28H30Cl2N2O5 — CID 70221491

About [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70221491) has the molecular formula C28H30Cl2N2O5 and a molecular weight of 545.46 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 70221491
• Molecular Formula: C28H30Cl2N2O5
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.15
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C28H30Cl2N2O5/c1-14(33)36-23-13-22(34)16-12-21-17-5-7-20(27-28(17,8-9-31(21)2)25(16)26(23)37-27)32(3)24(35)11-15-4-6-18(29)19(30)10-15/h4,6,10,13,17,20-21,27,34H,5,7-9,11-12H2,1-3H3/t17-,20-,21+,27-,28-/m0/s1
• InChIKey: ZIXSSHKLROEHGF-JXHHXTKQSA-N
• XLogP: 4.36
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70221491) is [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is ZIXSSHKLROEHGF-JXHHXTKQSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5/c1-14(33)36-23-13-22(34)16-12-21-17-5-7-20(27-28(17,8-9-31(21)2)25(16)26(23)37-27)32(3)24(35)11-15-4-6-18(29)19(30)10-15/h4,6,10,13,17,20-21,27,34H,5,7-9,11-12H2,1-3H3/t17-,20-,21+,27-,28-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 545.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70221491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).