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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate

C111H91I24O32-7 — CID 159583463

IUPAC3-(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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate
SMILESO=C(O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)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-])CCCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])CCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C18H17I3O4.C15H13I3O4.C14H13I3O4.C14H7I3O4.C14H15I3O4.C13H13I3O4.C12H11I3O4.C11H9I3O4/c19-11-2-12(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;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;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16/h2-3,9-10H,1,4-8H2,(H,23,24);4-7,9,12H,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);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16)/p-7
InChIKeyMJHUHUVQQVZVEO-UHFFFAOYSA-G
MW4982.61 g/mol
LogP25.04
Rot. Bonds38

About 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate

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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate (PubChem CID 159583463) has the molecular formula C111H91I24O32-7 and a molecular weight of 4982.61 g/mol. Its IUPAC name is 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate.

Molecular Properties

Compound Name3-(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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate
PubChem CID159583463
Molecular FormulaC111H91I24O32-7
Molecular Weight4982.61 g/mol
Exact Mass4981.26
IUPAC Name3-(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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate
SMILESO=C(O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)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-])CCCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])CCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C18H17I3O4.C15H13I3O4.C14H13I3O4.C14H7I3O4.C14H15I3O4.C13H13I3O4.C12H11I3O4.C11H9I3O4/c19-11-2-12(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;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;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16/h2-3,9-10H,1,4-8H2,(H,23,24);4-7,9,12H,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);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16)/p-7
InChIKeyMJHUHUVQQVZVEO-UHFFFAOYSA-G
XLogP25.04
TPSA528.61 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004982.61
LogP ≤ 525.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

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'}

Analyze 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate with MolForge

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Related Compounds

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
2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate
CID 158021156
bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate
CID 159886795
1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
CID 167669064
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
CID 170531389
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795
1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 166044245
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
CID 153471770
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 170531215
2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 170531093

Frequently Asked Questions

What is the IUPAC name of 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate?
The IUPAC name of 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate (CID 159583463) is 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate.
What is the SMILES notation for 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate?
The canonical SMILES for 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate is O=C(O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(C(=O)[O-])(C3)C2)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-])CCCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])CCCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.
What is the InChIKey of 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate?
The InChIKey is MJHUHUVQQVZVEO-UHFFFAOYSA-G. The full InChI is InChI=1S/C18H17I3O4.C15H13I3O4.C14H13I3O4.C14H7I3O4.C14H15I3O4.C13H13I3O4.C12H11I3O4.C11H9I3O4/c19-11-2-12(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;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;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16/h2-3,9-10H,1,4-8H2,(H,23,24);4-7,9,12H,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);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16)/p-7.
What are the key properties of 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate?
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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate has a molecular weight of 4982.61 g/mol, XLogP of 25.04, 38 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate is sourced from PubChem (CID 159583463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).