4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate

C25H33NO6 — CID 67605069

About 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate

4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate (PubChem CID 67605069) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate.

Molecular Properties

• Compound Name: 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate
• PubChem CID: 67605069
• Molecular Formula: C25H33NO6
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.23
• IUPAC Name: 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate
• SMILES: COCOc1ccc2c3c1O[C@H]1C(OCCCCOC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C25H33NO6/c1-16(27)29-12-4-5-13-30-21-9-7-18-19-14-17-6-8-20(31-15-28-3)23-22(17)25(18,24(21)32-23)10-11-26(19)2/h6-9,18-19,21,24H,4-5,10-15H2,1-3H3/t18-,19+,21?,24-,25-/m0/s1
• InChIKey: HTDKQZBGCZUWOW-VEBAGZTGSA-N
• XLogP: 2.84
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate (CID 67605069) is 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate.

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

The canonical SMILES for 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate is COCOc1ccc2c3c1O[C@H]1C(OCCCCOC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.

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

The InChIKey is HTDKQZBGCZUWOW-VEBAGZTGSA-N. The full InChI is InChI=1S/C25H33NO6/c1-16(27)29-12-4-5-13-30-21-9-7-18-19-14-17-6-8-20(31-15-28-3)23-22(17)25(18,24(21)32-23)10-11-26(19)2/h6-9,18-19,21,24H,4-5,10-15H2,1-3H3/t18-,19+,21?,24-,25-/m0/s1.

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

4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate has a molecular weight of 443.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate is sourced from PubChem (CID 67605069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).