[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

C126H165I3O30 — CID 158216154

IUPAC[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(O)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(OC)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccccc3)(CC(CC)C1)C2.C=C(C)C(=O)OCCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C38H49IO9.C37H47IO9.C37H47IO8.C14H22O4/c1-7-26-16-35(13-8-14-37(19-26,22-35)45-31(40)24(2)3)33(42)47-39(29-9-11-30(44-6)12-10-29)48-34(43)36-17-27-15-28(18-36)21-38(20-27,23-36)46-32(41)25(4)5;1-6-25-15-34(12-7-13-36(18-25,21-34)44-30(40)23(2)3)32(42)46-38(28-8-10-29(39)11-9-28)47-33(43)35-16-26-14-27(17-35)20-37(19-26,22-35)45-31(41)24(4)5;1-6-26-16-34(13-10-14-36(19-26,22-34)43-30(39)24(2)3)32(41)45-38(29-11-8-7-9-12-29)46-33(42)35-17-27-15-28(18-35)21-37(20-27,23-35)44-31(40)25(4)5;1-10(2)12(15)17-9-7-8-14(5,6)18-13(16)11(3)4/h9-12,26-28H,2,4,7-8,13-23H2,1,3,5-6H3;8-11,25-27,39H,2,4,6-7,12-22H2,1,3,5H3;7-9,11-12,26-28H,2,4,6,10,13-23H2,1,3,5H3;1,3,7-9H2,2,4-6H3
InChIKeyGCRCBKGWVWLZQL-UHFFFAOYSA-N
MW2540.39 g/mol
LogP26.43
Rot. Bonds38

About [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (PubChem CID 158216154) has the molecular formula C126H165I3O30 and a molecular weight of 2540.39 g/mol. Its IUPAC name is [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
PubChem CID158216154
Molecular FormulaC126H165I3O30
Molecular Weight2540.39 g/mol
Exact Mass2538.85
IUPAC Name[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(O)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(OC)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccccc3)(CC(CC)C1)C2.C=C(C)C(=O)OCCCC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C38H49IO9.C37H47IO9.C37H47IO8.C14H22O4/c1-7-26-16-35(13-8-14-37(19-26,22-35)45-31(40)24(2)3)33(42)47-39(29-9-11-30(44-6)12-10-29)48-34(43)36-17-27-15-28(18-36)21-38(20-27,23-36)46-32(41)25(4)5;1-6-25-15-34(12-7-13-36(18-25,21-34)44-30(40)23(2)3)32(42)46-38(28-8-10-29(39)11-9-28)47-33(43)35-16-26-14-27(17-35)20-37(19-26,22-35)45-31(41)24(4)5;1-6-26-16-34(13-10-14-36(19-26,22-34)43-30(39)24(2)3)32(41)45-38(29-11-8-7-9-12-29)46-33(42)35-17-27-15-28(18-35)21-37(20-27,23-35)44-31(40)25(4)5;1-10(2)12(15)17-9-7-8-14(5,6)18-13(16)11(3)4/h9-12,26-28H,2,4,7-8,13-23H2,1,3,5-6H3;8-11,25-27,39H,2,4,6-7,12-22H2,1,3,5H3;7-9,11-12,26-28H,2,4,6,10,13-23H2,1,3,5H3;1,3,7-9H2,2,4-6H3
InChIKeyGCRCBKGWVWLZQL-UHFFFAOYSA-N
XLogP26.43
TPSA397.66 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002540.39
LogP ≤ 526.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (CID 158216154) is [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(O)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccc(OC)cc3)(CC(CC)C1)C2.C=C(C)C(=O)OC12CCCC(C(=O)OI(OC(=O)C34CC5CC(CC(OC(=O)C(=C)C)(C5)C3)C4)c3ccccc3)(CC(CC)C1)C2.C=C(C)C(=O)OCCCC(C)(C)OC(=O)C(=C)C.
What is the InChIKey of [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The InChIKey is GCRCBKGWVWLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49IO9.C37H47IO9.C37H47IO8.C14H22O4/c1-7-26-16-35(13-8-14-37(19-26,22-35)45-31(40)24(2)3)33(42)47-39(29-9-11-30(44-6)12-10-29)48-34(43)36-17-27-15-28(18-36)21-38(20-27,23-36)46-32(41)25(4)5;1-6-25-15-34(12-7-13-36(18-25,21-34)44-30(40)23(2)3)32(42)46-38(28-8-10-29(39)11-9-28)47-33(43)35-16-26-14-27(17-35)20-37(19-26,22-35)45-31(41)24(4)5;1-6-26-16-34(13-10-14-36(19-26,22-34)43-30(39)24(2)3)32(41)45-38(29-11-8-7-9-12-29)46-33(42)35-17-27-15-28(18-35)21-37(20-27,23-35)44-31(40)25(4)5;1-10(2)12(15)17-9-7-8-14(5,6)18-13(16)11(3)4/h9-12,26-28H,2,4,7-8,13-23H2,1,3,5-6H3;8-11,25-27,39H,2,4,6-7,12-22H2,1,3,5H3;7-9,11-12,26-28H,2,4,6,10,13-23H2,1,3,5H3;1,3,7-9H2,2,4-6H3.
What are the key properties of [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate has a molecular weight of 2540.39 g/mol, XLogP of 26.43, 38 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158216154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).