[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C86H167NO16S — CID 161010180

IUPAC[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C18H29NO5S.C18H30O2.C16H26O3.C14H26O2.C10H16O4.10CH4/c1-6-16(2,3)15(21)24-10-14(20)19-13-9-12-7-8-18(13,17(12,4)5)11-25(19,22)23;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;/h12-13H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3;10*1H4
InChIKeyTXAMCKMLHVYRNN-UHFFFAOYSA-N
MW1503.34 g/mol
LogP21.67
Rot. Bonds18

About [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 161010180) has the molecular formula C86H167NO16S and a molecular weight of 1503.34 g/mol. Its IUPAC name is [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID161010180
Molecular FormulaC86H167NO16S
Molecular Weight1503.34 g/mol
Exact Mass1502.20
IUPAC Name[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C18H29NO5S.C18H30O2.C16H26O3.C14H26O2.C10H16O4.10CH4/c1-6-16(2,3)15(21)24-10-14(20)19-13-9-12-7-8-18(13,17(12,4)5)11-25(19,22)23;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;/h12-13H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3;10*1H4
InChIKeyTXAMCKMLHVYRNN-UHFFFAOYSA-N
XLogP21.67
TPSA232.48 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.34
LogP ≤ 521.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157094478
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91593427
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 161219407
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159042345
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 161133564
[2-(1-ethenylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
CID 160546031
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159080588
2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158895343
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 4-[[3-[2-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2-methylbutyl]-2-oxopyrrolidin-3-yl]methyl]-2,2,4-trimethylpentanedioate
CID 155645814
bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160898467

Frequently Asked Questions

What is the IUPAC name of [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 161010180) is [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.CCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is TXAMCKMLHVYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S.C18H30O2.C16H26O3.C14H26O2.C10H16O4.10CH4/c1-6-16(2,3)15(21)24-10-14(20)19-13-9-12-7-8-18(13,17(12,4)5)11-25(19,22)23;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;/h12-13H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3;10*1H4.
What are the key properties of [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
[2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1503.34 g/mol, XLogP of 21.67, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-oxoethyl] 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161010180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).