2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C45H67NO11S — CID 161220488

IUPAC2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H32O2.C14H17NO4.C12H18O5S/c1-5-13(3)17(20)21-18(4,6-2)19-10-14-7-15(11-19)9-16(8-14)12-19;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-3-6(2)12(13)16-10-7-4-8-9(5-7)18(14,15)17-11(8)10/h13-16H,5-12H2,1-4H3;7-11H,3-5H2,1-2H3;6-11H,3-5H2,1-2H3
InChIKeyUXKXTTAAAVRQAS-UHFFFAOYSA-N
MW830.09 g/mol
LogP7.46
Rot. Bonds11

About 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 161220488) has the molecular formula C45H67NO11S and a molecular weight of 830.09 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
PubChem CID161220488
Molecular FormulaC45H67NO11S
Molecular Weight830.09 g/mol
Exact Mass829.44
IUPAC Name2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H32O2.C14H17NO4.C12H18O5S/c1-5-13(3)17(20)21-18(4,6-2)19-10-14-7-15(11-19)9-16(8-14)12-19;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-3-6(2)12(13)16-10-7-4-8-9(5-7)18(14,15)17-11(8)10/h13-16H,5-12H2,1-4H3;7-11H,3-5H2,1-2H3;6-11H,3-5H2,1-2H3
InChIKeyUXKXTTAAAVRQAS-UHFFFAOYSA-N
XLogP7.46
TPSA172.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.09
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
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
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 167709344
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
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-2-fluoro-4,4-dimethylpentanoate
CID 167232165
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159344854

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 161220488) is 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The InChIKey is UXKXTTAAAVRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C14H17NO4.C12H18O5S/c1-5-13(3)17(20)21-18(4,6-2)19-10-14-7-15(11-19)9-16(8-14)12-19;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-3-6(2)12(13)16-10-7-4-8-9(5-7)18(14,15)17-11(8)10/h13-16H,5-12H2,1-4H3;7-11H,3-5H2,1-2H3;6-11H,3-5H2,1-2H3.
What are the key properties of 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 830.09 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 161220488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).