3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate

C117H160F16O35S2-8 — CID 159279159

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate
SMILESCC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)(C)C(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)CC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)OC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C18H18F2O4.C15H22F2O4.C15H24F2O4.C14H20F2O6S.C14H18F2O5S.C14H22F2O5.C14H22F2O4.C13H22F2O3/c1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8;1-10(2)8-12(15(16,17)14(19)20)21-13(18)9-11-6-4-3-5-7-11;1-6(2)3-10(14(15,16)13(17)18)21-11-7-4-8-9(5-7)23(19,20)22-12(8)11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)12(17)18)21-13(19)20-10-6-4-3-5-7-10;1-13(2,3)12(19)20-10(14(15,16)11(17)18)9-7-5-4-6-8-9;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h3-8,10-11,15H,9H2,1-2H3,(H,22,23);8-11H,4-7H2,1-3H3,(H,18,19);10-12H,3-9H2,1-2H3,(H,19,20);6-12H,3-5H2,1-2H3,(H,17,18);4-7,9,12H,8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,17,18);9-10H,4-8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,16,17)/p-8
InChIKeyKYROXSBAAYDBOE-UHFFFAOYSA-F
MW2494.63 g/mol
LogP14.99
Rot. Bonds46

About 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate

3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate (PubChem CID 159279159) has the molecular formula C117H160F16O35S2-8 and a molecular weight of 2494.63 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate
PubChem CID159279159
Molecular FormulaC117H160F16O35S2-8
Molecular Weight2494.63 g/mol
Exact Mass2493.00
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate
SMILESCC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)(C)C(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)CC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)OC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C18H18F2O4.C15H22F2O4.C15H24F2O4.C14H20F2O6S.C14H18F2O5S.C14H22F2O5.C14H22F2O4.C13H22F2O3/c1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8;1-10(2)8-12(15(16,17)14(19)20)21-13(18)9-11-6-4-3-5-7-11;1-6(2)3-10(14(15,16)13(17)18)21-11-7-4-8-9(5-7)23(19,20)22-12(8)11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)12(17)18)21-13(19)20-10-6-4-3-5-7-10;1-13(2,3)12(19)20-10(14(15,16)11(17)18)9-7-5-4-6-8-9;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h3-8,10-11,15H,9H2,1-2H3,(H,22,23);8-11H,4-7H2,1-3H3,(H,18,19);10-12H,3-9H2,1-2H3,(H,19,20);6-12H,3-5H2,1-2H3,(H,17,18);4-7,9,12H,8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,17,18);9-10H,4-8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,16,17)/p-8
InChIKeyKYROXSBAAYDBOE-UHFFFAOYSA-F
XLogP14.99
TPSA566.97 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds46
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.63
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate (CID 159279159) is 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate is CC(C)(C)C(=O)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)(C)C(=O)OC(C1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)CC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)OC1CCCCC1)C(F)(F)C(=O)[O-].CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)C(=O)[O-].CC(C)CC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)C(=O)[O-].CC(C)CC(OC1CCCCC1)C(F)(F)C(=O)[O-].Cc1ccc(S(=O)(=O)OC(CC(C)C)C(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate?
The InChIKey is KYROXSBAAYDBOE-UHFFFAOYSA-F. The full InChI is InChI=1S/C18H18F2O4.C15H22F2O4.C15H24F2O4.C14H20F2O6S.C14H18F2O5S.C14H22F2O5.C14H22F2O4.C13H22F2O3/c1-11(2)9-15(18(19,20)17(22)23)24-16(21)14-8-7-12-5-3-4-6-13(12)10-14;1-14(2,3)13(20)21-11(15(16,17)12(18)19)10-7-8-4-5-9(10)6-8;1-10(2)8-12(15(16,17)14(19)20)21-13(18)9-11-6-4-3-5-7-11;1-6(2)3-10(14(15,16)13(17)18)21-11-7-4-8-9(5-7)23(19,20)22-12(8)11;1-9(2)8-12(14(15,16)13(17)18)21-22(19,20)11-6-4-10(3)5-7-11;1-9(2)8-11(14(15,16)12(17)18)21-13(19)20-10-6-4-3-5-7-10;1-13(2,3)12(19)20-10(14(15,16)11(17)18)9-7-5-4-6-8-9;1-9(2)8-11(13(14,15)12(16)17)18-10-6-4-3-5-7-10/h3-8,10-11,15H,9H2,1-2H3,(H,22,23);8-11H,4-7H2,1-3H3,(H,18,19);10-12H,3-9H2,1-2H3,(H,19,20);6-12H,3-5H2,1-2H3,(H,17,18);4-7,9,12H,8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,17,18);9-10H,4-8H2,1-3H3,(H,17,18);9-11H,3-8H2,1-2H3,(H,16,17)/p-8.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate?
3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate has a molecular weight of 2494.63 g/mol, XLogP of 14.99, 46 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-cyclohexylacetyl)oxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyl-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-cyclohexyloxycarbonyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate;3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2-difluoro-5-methylhexanoate is sourced from PubChem (CID 159279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).