(3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

C26H30INO4 — CID 10460149

About (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

(3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (PubChem CID 10460149) has the molecular formula C26H30INO4 and a molecular weight of 547.43 g/mol. Its IUPAC name is (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.

Molecular Properties

• Compound Name: (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
• PubChem CID: 10460149
• Molecular Formula: C26H30INO4
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.12
• IUPAC Name: (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
• SMILES: CO[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CC[N@+](C)(CCc1ccccc1)C2C5.[I-]
• InChI: InChI=1S/C26H29NO4.HI/c1-27(14-11-17-6-4-3-5-7-17)15-13-25-22-18-8-9-19(28)23(22)31-24(25)20(29)10-12-26(25,30-2)21(27)16-18;/h3-9,21,24H,10-16H2,1-2H3;1H/t21?,24?,25-,26+,27-;/m0./s1
• InChIKey: NXXBKWHGHDMPQK-UIAUXZOHSA-N
• XLogP: 0.16
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The IUPAC name of (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (CID 10460149) is (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.

What is the SMILES notation for (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The canonical SMILES for (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is CO[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CC[N@+](C)(CCc1ccccc1)C2C5.[I-].

What is the InChIKey of (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The InChIKey is NXXBKWHGHDMPQK-UIAUXZOHSA-N. The full InChI is InChI=1S/C26H29NO4.HI/c1-27(14-11-17-6-4-3-5-7-17)15-13-25-22-18-8-9-19(28)23(22)31-24(25)20(29)10-12-26(25,30-2)21(27)16-18;/h3-9,21,24H,10-16H2,1-2H3;1H/t21?,24?,25-,26+,27-;/m0./s1.

What are the key properties of (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

(3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide has a molecular weight of 547.43 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is sourced from PubChem (CID 10460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).