[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C32H30INO8 — CID 122448957

About [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 122448957) has the molecular formula C32H30INO8 and a molecular weight of 683.49 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 122448957
• Molecular Formula: C32H30INO8
• Molecular Weight: 683.49 g/mol
• Exact Mass: 683.10
• IUPAC Name: [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(NC(=O)CI)ccc21
• InChI: InChI=1S/C32H30INO8/c1-30(2,3)28(37)39-18-8-11-22-24(14-18)41-25-15-19(40-29(38)31(4,5)6)9-12-23(25)32(22)21-10-7-17(34-26(35)16-33)13-20(21)27(36)42-32/h7-15H,16H2,1-6H3,(H,34,35)
• InChIKey: ZQKBITHZCBTGQY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.49
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 122448957) is [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(NC(=O)CI)ccc21.

What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is ZQKBITHZCBTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30INO8/c1-30(2,3)28(37)39-18-8-11-22-24(14-18)41-25-15-19(40-29(38)31(4,5)6)9-12-23(25)32(22)21-10-7-17(34-26(35)16-33)13-20(21)27(36)42-32/h7-15H,16H2,1-6H3,(H,34,35).

What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 683.49 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122448957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).