3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

C206H207F5O20S7 — CID 157482569

IUPAC3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H36O2.7C18H15S.C17H26O4.C12H16O4.C11H14O2.C7H6O3.C4H5F3O3.C4H6F2O2/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h16-20H,1-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q;7*+1;;;;;;/p-7
InChIKeyBWIFHTCLVPNGJZ-UHFFFAOYSA-G
MW3322.36 g/mol
LogP42.46
Rot. Bonds36

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (PubChem CID 157482569) has the molecular formula C206H207F5O20S7 and a molecular weight of 3322.36 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
PubChem CID157482569
Molecular FormulaC206H207F5O20S7
Molecular Weight3322.36 g/mol
Exact Mass3319.31
IUPAC Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H36O2.7C18H15S.C17H26O4.C12H16O4.C11H14O2.C7H6O3.C4H5F3O3.C4H6F2O2/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h16-20H,1-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q;7*+1;;;;;;/p-7
InChIKeyBWIFHTCLVPNGJZ-UHFFFAOYSA-G
XLogP42.46
TPSA373.97 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003322.36
LogP ≤ 542.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium
CID 161295593
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159085190
3-(adamantane-1-carbonyloxy)-4-methylpentanoate
CID 140752897
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate
CID 159872947
1-adamantylmethyl 2,2-difluoropropanoate;(4-cyclohexylphenyl)-diphenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate;triphenylsulfanium
CID 159364486
2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)
CID 159977067
butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
CID 158568993
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (CID 157482569) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The InChIKey is BWIFHTCLVPNGJZ-UHFFFAOYSA-G. The full InChI is InChI=1S/C25H36O2.7C18H15S.C17H26O4.C12H16O4.C11H14O2.C7H6O3.C4H5F3O3.C4H6F2O2/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;7*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h16-20H,1-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q;7*+1;;;;;;/p-7.
What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) has a molecular weight of 3322.36 g/mol, XLogP of 42.46, 36 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) is sourced from PubChem (CID 157482569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).