[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide

C26H34INO4 — CID 158241227

About [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide

[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide (PubChem CID 158241227) has the molecular formula C26H34INO4 and a molecular weight of 551.47 g/mol. Its IUPAC name is [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide.

Molecular Properties

• Compound Name: [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
• PubChem CID: 158241227
• Molecular Formula: C26H34INO4
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.15
• IUPAC Name: [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
• SMILES: C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)C(C)C)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.[I-]
• InChI: InChI=1S/C26H34NO4.HI/c1-15(2)24(28)30-19-8-7-18-13-20-26(29)10-9-16(3)23-25(26,21(18)22(19)31-23)11-12-27(20,4)14-17-5-6-17;/h7-8,15,17,20,23,29H,3,5-6,9-14H2,1-2,4H3;1H/q+1;/p-1/t20-,23+,25+,26-,27?;/m1./s1
• InChIKey: LJBVPEXEYHJSBD-VLMBJNDASA-M
• XLogP: 0.52
• 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	551.47
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide?

The IUPAC name of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide (CID 158241227) is [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide.

What is the SMILES notation for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide?

The canonical SMILES for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)C(C)C)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.[I-].

What is the InChIKey of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide?

The InChIKey is LJBVPEXEYHJSBD-VLMBJNDASA-M. The full InChI is InChI=1S/C26H34NO4.HI/c1-15(2)24(28)30-19-8-7-18-13-20-26(29)10-9-16(3)23-25(26,21(18)22(19)31-23)11-12-27(20,4)14-17-5-6-17;/h7-8,15,17,20,23,29H,3,5-6,9-14H2,1-2,4H3;1H/q+1;/p-1/t20-,23+,25+,26-,27?;/m1./s1.

What are the key properties of [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide?

[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide has a molecular weight of 551.47 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide is sourced from PubChem (CID 158241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).