(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

C23H30INO4 — CID 68958135

About (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (PubChem CID 68958135) has the molecular formula C23H30INO4 and a molecular weight of 511.40 g/mol. Its IUPAC name is (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.

Molecular Properties

• Compound Name: (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
• PubChem CID: 68958135
• Molecular Formula: C23H30INO4
• Molecular Weight: 511.40 g/mol
• Exact Mass: 511.12
• IUPAC Name: (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
• SMILES: C[N@+]1(CC2CCCC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CCC3(O)[C@H]1C5.[I-]
• InChI: InChI=1S/C23H29NO4.HI/c1-24(13-14-4-2-3-5-14)11-10-22-19-15-6-7-16(25)20(19)28-21(22)17(26)8-9-23(22,27)18(24)12-15;/h6-7,14,18,21,27H,2-5,8-13H2,1H3;1H/t18-,21+,22+,23?,24-;/m1./s1
• InChIKey: ZOJXBJXOVMKCNJ-PAILVRTJSA-N
• XLogP: -0.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	2
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 (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The IUPAC name of (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (CID 68958135) is (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-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 (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The canonical SMILES for (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is C[N@+]1(CC2CCCC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CCC3(O)[C@H]1C5.[I-].

What is the InChIKey of (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

The InChIKey is ZOJXBJXOVMKCNJ-PAILVRTJSA-N. The full InChI is InChI=1S/C23H29NO4.HI/c1-24(13-14-4-2-3-5-14)11-10-22-19-15-6-7-16(25)20(19)28-21(22)17(26)8-9-23(22,27)18(24)12-15;/h6-7,14,18,21,27H,2-5,8-13H2,1H3;1H/t18-,21+,22+,23?,24-;/m1./s1.

What are the key properties of (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?

(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-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 511.40 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-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 68958135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).