bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate

C122H192N2O23 — CID 160989209

IUPACbis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C22H38O3.2C19H32O2.2C16H26O4.2C15H19NO4/c1-8-18(2,3)17(23)25-20(6,7)22-12-15-9-16(13-22)11-21(10-15,14-22)19(4,5)24;2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h15-16,24H,8-14H2,1-7H3;2*13-15H,6-12H2,1-5H3;2*11,18-19H,4-10H2,1-3H3;2*8-11H,4-6H2,1-3H3
InChIKeyTUJXWPNMNDFCFK-UHFFFAOYSA-N
MW2054.87 g/mol
LogP22.97
Rot. Bonds25

About bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate

bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate (PubChem CID 160989209) has the molecular formula C122H192N2O23 and a molecular weight of 2054.87 g/mol. Its IUPAC name is bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate
PubChem CID160989209
Molecular FormulaC122H192N2O23
Molecular Weight2054.87 g/mol
Exact Mass2053.39
IUPAC Namebis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C22H38O3.2C19H32O2.2C16H26O4.2C15H19NO4/c1-8-18(2,3)17(23)25-20(6,7)22-12-15-9-16(13-22)11-21(10-15,14-22)19(4,5)24;2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h15-16,24H,8-14H2,1-7H3;2*13-15H,6-12H2,1-5H3;2*11,18-19H,4-10H2,1-3H3;2*8-11H,4-6H2,1-3H3
InChIKeyTUJXWPNMNDFCFK-UHFFFAOYSA-N
XLogP22.97
TPSA385.43 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.87
LogP ≤ 522.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

bis([2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate);bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;bis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate)
CID 158327451
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 159720783
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane
CID 161446687
bis(1-adamantyl 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-cyclopentylbutan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate
CID 159628885
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 158071519
bicyclo[2.2.1]heptane-2-carbonitrile;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 158757721
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tetrakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;tetrakis([2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate)
CID 162155687
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
CID 91346549
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(cyclohexyl 2,2-dimethylbutanoate);bis(2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159054435
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate (CID 160989209) is bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(C)(C)O)(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is TUJXWPNMNDFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3.2C19H32O2.2C16H26O4.2C15H19NO4/c1-8-18(2,3)17(23)25-20(6,7)22-12-15-9-16(13-22)11-21(10-15,14-22)19(4,5)24;2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;2*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h15-16,24H,8-14H2,1-7H3;2*13-15H,6-12H2,1-5H3;2*11,18-19H,4-10H2,1-3H3;2*8-11H,4-6H2,1-3H3.
What are the key properties of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate?
bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2054.87 g/mol, XLogP of 22.97, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160989209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).