3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate

C124H106I24O34-6 — CID 157130430

About 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate

3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate (PubChem CID 157130430) has the molecular formula C124H106I24O34-6 and a molecular weight of 5185.87 g/mol. Its IUPAC name is 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate.

Molecular Properties

• Compound Name: 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate
• PubChem CID: 157130430
• Molecular Formula: C124H106I24O34-6
• Molecular Weight: 5185.87 g/mol
• Exact Mass: 5184.37
• IUPAC Name: 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate
• SMILES: O=C(O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.O=C(O)CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2.O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CC2CC(C(=O)[O-])C1C2)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C([O-])CCCCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
• InChI: InChI=1S/C21H21I3O6.C18H17I3O4.2C15H13I3O4.C14H13I3O4.C14H7I3O4.C14H15I3O4.C13H13I3O4/c22-13-4-14(17(24)15(23)5-13)18(27)30-21-8-11-3-12(9-21)7-20(6-11,10-21)19(28)29-2-1-16(25)26;19-11-2-12(14(21)13(20)3-11)15(22)25-18-6-9-1-10(7-18)5-17(4-9,8-18)16(23)24;16-8-4-10(13(18)11(17)5-8)15(21)22-12-3-6-1-7(12)2-9(6)14(19)20;16-7-4-10(13(18)11(17)5-7)15(21)22-12-3-6-1-8(12)9(2-6)14(19)20;2*15-8-5-10(12(17)11(16)6-8)14(20)21-9-3-1-7(2-4-9)13(18)19;15-9-7-10(13(17)11(16)8-9)14(20)21-6-4-2-1-3-5-12(18)19;14-8-6-9(12(16)10(15)7-8)13(19)20-5-3-1-2-4-11(17)18/h4-5,11-12H,1-3,6-10H2,(H,25,26);2-3,9-10H,1,4-8H2,(H,23,24);4-7,9,12H,1-3H2,(H,19,20);4-6,8-9,12H,1-3H2,(H,19,20);5-7,9H,1-4H2,(H,18,19);1-6H,(H,18,19);7-8H,1-6H2,(H,18,19);6-7H,1-5H2,(H,17,18)/p-6
• InChIKey: AIZSLLIHWVJTAN-UHFFFAOYSA-H
• XLogP: 28.11
• TPSA: 552.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5185.87
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate?

The IUPAC name of 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate (CID 157130430) is 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate.

What is the SMILES notation for 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate?

The canonical SMILES for 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate is O=C(O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.O=C(O)CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2.O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CC2CC(C(=O)[O-])C1C2)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C([O-])CCCCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.

What is the InChIKey of 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate?

The InChIKey is AIZSLLIHWVJTAN-UHFFFAOYSA-H. The full InChI is InChI=1S/C21H21I3O6.C18H17I3O4.2C15H13I3O4.C14H13I3O4.C14H7I3O4.C14H15I3O4.C13H13I3O4/c22-13-4-14(17(24)15(23)5-13)18(27)30-21-8-11-3-12(9-21)7-20(6-11,10-21)19(28)29-2-1-16(25)26;19-11-2-12(14(21)13(20)3-11)15(22)25-18-6-9-1-10(7-18)5-17(4-9,8-18)16(23)24;16-8-4-10(13(18)11(17)5-8)15(21)22-12-3-6-1-7(12)2-9(6)14(19)20;16-7-4-10(13(18)11(17)5-7)15(21)22-12-3-6-1-8(12)9(2-6)14(19)20;2*15-8-5-10(12(17)11(16)6-8)14(20)21-9-3-1-7(2-4-9)13(18)19;15-9-7-10(13(17)11(16)8-9)14(20)21-6-4-2-1-3-5-12(18)19;14-8-6-9(12(16)10(15)7-8)13(19)20-5-3-1-2-4-11(17)18/h4-5,11-12H,1-3,6-10H2,(H,25,26);2-3,9-10H,1,4-8H2,(H,23,24);4-7,9,12H,1-3H2,(H,19,20);4-6,8-9,12H,1-3H2,(H,19,20);5-7,9H,1-4H2,(H,18,19);1-6H,(H,18,19);7-8H,1-6H2,(H,18,19);6-7H,1-5H2,(H,17,18)/p-6.

What are the key properties of 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate?

3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate has a molecular weight of 5185.87 g/mol, XLogP of 28.11, 36 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate is sourced from PubChem (CID 157130430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).