di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C39H38I2N4O12 — CID 165055849

About di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165055849) has the molecular formula C39H38I2N4O12 and a molecular weight of 1008.56 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 165055849
• Molecular Formula: C39H38I2N4O12
• Molecular Weight: 1008.56 g/mol
• Exact Mass: 1008.06
• IUPAC Name: di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.OCc1ccc(I)cc1
• InChI: InChI=1S/C16H15IO5.C9H10O5.C7H7IO.C7H6N4O/c17-8-3-1-7(2-4-8)6-21-15(19)11-9-5-10-12(11)16(20)22-14(10)13(9)18;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;8-7-3-1-6(5-9)2-4-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-4,9-14,18H,5-6H2;2-7,10H,1H2,(H,11,12);1-4,9H,5H2;1-6H
• InChIKey: QKCBPJZJMKYKSK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 229.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165055849) is di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.OCc1ccc(I)cc1.

What is the InChIKey of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is QKCBPJZJMKYKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO5.C9H10O5.C7H7IO.C7H6N4O/c17-8-3-1-7(2-4-8)6-21-15(19)11-9-5-10-12(11)16(20)22-14(10)13(9)18;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;8-7-3-1-6(5-9)2-4-7;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-4,9-14,18H,5-6H2;2-7,10H,1H2,(H,11,12);1-4,9H,5H2;1-6H.

What are the key properties of di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1008.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(4-iodophenyl)methanol;(4-iodophenyl)methyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165055849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).