[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C108H170F6O24S — CID 158336196

IUPAC[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C21H36O4.C18H28F6O4.C16H18O3.C14H20O4.C13H20O5S.2C13H24O2/c1-7-19(4,5)18(22)25-21-11-15-8-16(12-21)10-20(9-15,13-21)24-17(23-6)14(2)3;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14-17H,7-13H2,1-6H3;10-12,26-27H,6-9H2,1-5H3;5-10,17H,4H2,1-3H3;7-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;2*5-10H2,1-4H3
InChIKeyGQPMDOVFTAUVQD-UHFFFAOYSA-N
MW1998.58 g/mol
LogP23.73
Rot. Bonds29

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158336196) has the molecular formula C108H170F6O24S and a molecular weight of 1998.58 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID158336196
Molecular FormulaC108H170F6O24S
Molecular Weight1998.58 g/mol
Exact Mass1997.17
IUPAC Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C21H36O4.C18H28F6O4.C16H18O3.C14H20O4.C13H20O5S.2C13H24O2/c1-7-19(4,5)18(22)25-21-11-15-8-16(12-21)10-20(9-15,13-21)24-17(23-6)14(2)3;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14-17H,7-13H2,1-6H3;10-12,26-27H,6-9H2,1-5H3;5-10,17H,4H2,1-3H3;7-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;2*5-10H2,1-4H3
InChIKeyGQPMDOVFTAUVQD-UHFFFAOYSA-N
XLogP23.73
TPSA332.92 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.58
LogP ≤ 523.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158336196) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is GQPMDOVFTAUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4.C18H28F6O4.C16H18O3.C14H20O4.C13H20O5S.2C13H24O2/c1-7-19(4,5)18(22)25-21-11-15-8-16(12-21)10-20(9-15,13-21)24-17(23-6)14(2)3;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h14-17H,7-13H2,1-6H3;10-12,26-27H,6-9H2,1-5H3;5-10,17H,4H2,1-3H3;7-11H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3;2*5-10H2,1-4H3.
What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1998.58 g/mol, XLogP of 23.73, 29 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;[3-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158336196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).