[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C40H55IO9 — CID 154601293

IUPAC[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OI(OC(=O)C14CC5CC(CC(OC(=O)C(C)(C)CC)(C5)C1)C4)c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C40H55IO9/c1-7-35(3,4)31(43)47-39-19-25-13-26(20-39)16-37(15-25,23-39)33(45)49-41(29-9-11-30(42)12-10-29)50-34(46)38-17-27-14-28(18-38)22-40(21-27,24-38)48-32(44)36(5,6)8-2/h9-12,25-28,42H,7-8,13-24H2,1-6H3
InChIKeyVYHOYPOCYBIJMY-UHFFFAOYSA-N
MW806.77 g/mol
LogP8.62
Rot. Bonds11

About [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 154601293) has the molecular formula C40H55IO9 and a molecular weight of 806.77 g/mol. Its IUPAC name is [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID154601293
Molecular FormulaC40H55IO9
Molecular Weight806.77 g/mol
Exact Mass806.29
IUPAC Name[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OI(OC(=O)C14CC5CC(CC(OC(=O)C(C)(C)CC)(C5)C1)C4)c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C40H55IO9/c1-7-35(3,4)31(43)47-39-19-25-13-26(20-39)16-37(15-25,23-39)33(45)49-41(29-9-11-30(42)12-10-29)50-34(46)38-17-27-14-28(18-38)22-40(21-27,24-38)48-32(44)36(5,6)8-2/h9-12,25-28,42H,7-8,13-24H2,1-6H3
InChIKeyVYHOYPOCYBIJMY-UHFFFAOYSA-N
XLogP8.62
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.77
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[2-[[2,4-dihydroxy-3,5-bis(hydroxymethyl)phenyl]methoxy]-1-phenylethyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118042308
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
CID 58165659
[[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
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099

Frequently Asked Questions

What is the IUPAC name of [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 154601293) is [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OI(OC(=O)C14CC5CC(CC(OC(=O)C(C)(C)CC)(C5)C1)C4)c1ccc(O)cc1)(C3)C2.
What is the InChIKey of [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is VYHOYPOCYBIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55IO9/c1-7-35(3,4)31(43)47-39-19-25-13-26(20-39)16-37(15-25,23-39)33(45)49-41(29-9-11-30(42)12-10-29)50-34(46)38-17-27-14-28(18-38)22-40(21-27,24-38)48-32(44)36(5,6)8-2/h9-12,25-28,42H,7-8,13-24H2,1-6H3.
What are the key properties of [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 806.77 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 154601293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).