(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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

C273H435NO61S — CID 158130719

IUPAC(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C19H32O2.C18H30O2.2C17H28O2.C16H22O6.3C16H26O3.C16H18O3.C15H22O7S.C14H21NO2.C14H20O4.C14H26O2.C13H24O2.C12H22O2.4C10H16O4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;2*1-5-16(3,4)15(18)19-17-9-12-6-13(10-17)8-14(7-12)11(17)2;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;3*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;2*11-14H,5-10H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;3*11-12,18H,4-10H2,1-3H3;5-10,17H,4H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;9-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;4*7H,4-6H2,1-3H3
InChIKeyFSSYCRUHOCSMKS-UHFFFAOYSA-N
MW4739.50 g/mol
LogP54.27
Rot. Bonds65

About (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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

(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 (PubChem CID 158130719) has the molecular formula C273H435NO61S and a molecular weight of 4739.50 g/mol. Its IUPAC name is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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.

Molecular Properties

Compound Name(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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
PubChem CID158130719
Molecular FormulaC273H435NO61S
Molecular Weight4739.50 g/mol
Exact Mass4736.07
IUPAC Name(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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
SMILESCCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C19H32O2.C18H30O2.2C17H28O2.C16H22O6.3C16H26O3.C16H18O3.C15H22O7S.C14H21NO2.C14H20O4.C14H26O2.C13H24O2.C12H22O2.4C10H16O4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;2*1-5-16(3,4)15(18)19-17-9-12-6-13(10-17)8-14(7-12)11(17)2;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;3*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;2*11-14H,5-10H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;3*11-12,18H,4-10H2,1-3H3;5-10,17H,4H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;9-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;4*7H,4-6H2,1-3H3
InChIKeyFSSYCRUHOCSMKS-UHFFFAOYSA-N
XLogP54.27
TPSA858.18 Ų
H-Bond Donors4
H-Bond Acceptors62
Rotatable Bonds65
Heavy Atoms336
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004739.50
LogP ≤ 554.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1062

Analyze (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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?
The IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 158130719) is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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.
What is the SMILES notation for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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?
The canonical SMILES for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 is CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1C)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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?
The InChIKey is FSSYCRUHOCSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H30O2.2C17H28O2.C16H22O6.3C16H26O3.C16H18O3.C15H22O7S.C14H21NO2.C14H20O4.C14H26O2.C13H24O2.C12H22O2.4C10H16O4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;2*1-5-16(3,4)15(18)19-17-9-12-6-13(10-17)8-14(7-12)11(17)2;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;3*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;3*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;2*11-14H,5-10H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;3*11-12,18H,4-10H2,1-3H3;5-10,17H,4H2,1-3H3;8-10,12-13H,4-7H2,1-3H3;9-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;4*7H,4-6H2,1-3H3.
What are the key properties of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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?
(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 has a molecular weight of 4739.50 g/mol, XLogP of 54.27, 65 rotatable bonds, 4 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;[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;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;bis((2-methyl-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-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 is sourced from PubChem (CID 158130719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).