bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)

C158H250O33 — CID 157424393

IUPACbis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)
SMILESCCC(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)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(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)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/2C19H32O2.C17H28O2.3C16H26O4.C16H26O3.3C13H18O4/c2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;3*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;3*1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h2*13-15H,6-12H2,1-5H3;11-14H,5-10H2,1-4H3;3*11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;3*6-11H,3-5H2,1-2H3
InChIKeyBPUFJAKIBWPHOR-UHFFFAOYSA-N
MW2677.70 g/mol
LogP28.22
Rot. Bonds32

About bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)

bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) (PubChem CID 157424393) has the molecular formula C158H250O33 and a molecular weight of 2677.70 g/mol. Its IUPAC name is bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate).

Molecular Properties

Compound Namebis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)
PubChem CID157424393
Molecular FormulaC158H250O33
Molecular Weight2677.70 g/mol
Exact Mass2675.79
IUPAC Namebis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)
SMILESCCC(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)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(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)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/2C19H32O2.C17H28O2.3C16H26O4.C16H26O3.3C13H18O4/c2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;3*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;3*1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h2*13-15H,6-12H2,1-5H3;11-14H,5-10H2,1-4H3;3*11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;3*6-11H,3-5H2,1-2H3
InChIKeyBPUFJAKIBWPHOR-UHFFFAOYSA-N
XLogP28.22
TPSA483.51 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002677.70
LogP ≤ 528.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 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
CID 157088497
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;bis((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
CID 160792134
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 123538968
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780
(3-hydroxy-1-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 90731395
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 164986973
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate
CID 159864114
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158326491
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
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91536008

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)?
The IUPAC name of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) (CID 157424393) is bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate).
What is the SMILES notation for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)?
The canonical SMILES for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) is 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)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(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)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)?
The InChIKey is BPUFJAKIBWPHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H32O2.C17H28O2.3C16H26O4.C16H26O3.3C13H18O4/c2*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;3*1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;3*1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10/h2*13-15H,6-12H2,1-5H3;11-14H,5-10H2,1-4H3;3*11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;3*6-11H,3-5H2,1-2H3.
What are the key properties of bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)?
bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) has a molecular weight of 2677.70 g/mol, XLogP of 28.22, 32 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate) is sourced from PubChem (CID 157424393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).