[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C22H31IO4 — CID 161260081

About [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 161260081) has the molecular formula C22H31IO4 and a molecular weight of 486.39 g/mol. Its IUPAC name is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
• PubChem CID: 161260081
• Molecular Formula: C22H31IO4
• Molecular Weight: 486.39 g/mol
• Exact Mass: 486.13
• IUPAC Name: [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
• SMILES: COCO[C@@H](c1ccccc1I)[C@@H](OC(=O)CC1CC2CCC1C2)C(C)C
• InChI: InChI=1S/C22H31IO4/c1-14(2)21(22(26-13-25-3)18-6-4-5-7-19(18)23)27-20(24)12-17-11-15-8-9-16(17)10-15/h4-7,14-17,21-22H,8-13H2,1-3H3/t15?,16?,17?,21-,22-/m0/s1
• InChIKey: VCKYLSFSYMOVNI-JUJMVNKHSA-N
• XLogP: 5.35
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 161260081) is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

What is the SMILES notation for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The canonical SMILES for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is COCO[C@@H](c1ccccc1I)[C@@H](OC(=O)CC1CC2CCC1C2)C(C)C.

What is the InChIKey of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The InChIKey is VCKYLSFSYMOVNI-JUJMVNKHSA-N. The full InChI is InChI=1S/C22H31IO4/c1-14(2)21(22(26-13-25-3)18-6-4-5-7-19(18)23)27-20(24)12-17-11-15-8-9-16(17)10-15/h4-7,14-17,21-22H,8-13H2,1-3H3/t15?,16?,17?,21-,22-/m0/s1.

What are the key properties of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 486.39 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 161260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).