[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate

C19H18Cl3NO4 — CID 175059541

About [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate

[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate (PubChem CID 175059541) has the molecular formula C19H18Cl3NO4 and a molecular weight of 430.72 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate
• PubChem CID: 175059541
• Molecular Formula: C19H18Cl3NO4
• Molecular Weight: 430.72 g/mol
• Exact Mass: 429.03
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate
• SMILES: CN1CC[C@]23c4c5ccc(OC(=O)C(Cl)(Cl)Cl)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C19H18Cl3NO4/c1-23-7-6-18-10-3-4-12(24)16(18)27-15-13(26-17(25)19(20,21)22)5-2-9(14(15)18)8-11(10)23/h2-5,10-12,16,24H,6-8H2,1H3/t10-,11+,12-,16-,18-/m0/s1
• InChIKey: SODREHSXJHXBBY-NYXPYYKPSA-N
• XLogP: 2.77
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate (CID 175059541) is [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate is CN1CC[C@]23c4c5ccc(OC(=O)C(Cl)(Cl)Cl)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate?

The InChIKey is SODREHSXJHXBBY-NYXPYYKPSA-N. The full InChI is InChI=1S/C19H18Cl3NO4/c1-23-7-6-18-10-3-4-12(24)16(18)27-15-13(26-17(25)19(20,21)22)5-2-9(14(15)18)8-11(10)23/h2-5,10-12,16,24H,6-8H2,1H3/t10-,11+,12-,16-,18-/m0/s1.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate?

[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate has a molecular weight of 430.72 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 175059541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).