methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C22H23NO7 — CID 46782152

About methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 46782152) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
• PubChem CID: 46782152
• Molecular Formula: C22H23NO7
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.15
• IUPAC Name: methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
• SMILES: COC(=O)N1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C22H23NO7/c1-11(24)28-16-6-4-13-10-15-14-5-7-17(29-12(2)25)20-22(14,18(13)19(16)30-20)8-9-23(15)21(26)27-3/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,22-/m0/s1
• InChIKey: UQNPNGYKYYOZAI-HXMMLABLSA-N
• XLogP: 2.13
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 46782152) is methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

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

The canonical SMILES for methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is COC(=O)N1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](OC(C)=O)C=C[C@H]3[C@H]1C5.

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

The InChIKey is UQNPNGYKYYOZAI-HXMMLABLSA-N. The full InChI is InChI=1S/C22H23NO7/c1-11(24)28-16-6-4-13-10-15-14-5-7-17(29-12(2)25)20-22(14,18(13)19(16)30-20)8-9-23(15)21(26)27-3/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,22-/m0/s1.

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

methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 46782152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).