cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium

C88H119F3O17S2 — CID 158983514

IUPACcyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O3.C19H15S.C12H16O3.C11H20O2.C7H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-11(2,3)10(12)13-9-7-5-6-8-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;1-13H,14H2;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;3-5H2,1-2H3/q;;+1;;;/p-1
InChIKeyJPHBDJHPZHJVQF-UHFFFAOYSA-M
MW1570.03 g/mol
LogP20.13
Rot. Bonds20

About cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium

cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium (PubChem CID 158983514) has the molecular formula C88H119F3O17S2 and a molecular weight of 1570.03 g/mol. Its IUPAC name is cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium.

Molecular Properties

Compound Namecyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium
PubChem CID158983514
Molecular FormulaC88H119F3O17S2
Molecular Weight1570.03 g/mol
Exact Mass1568.78
IUPAC Namecyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O3.C19H15S.C12H16O3.C11H20O2.C7H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-11(2,3)10(12)13-9-7-5-6-8-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;1-13H,14H2;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;3-5H2,1-2H3/q;;+1;;;/p-1
InChIKeyJPHBDJHPZHJVQF-UHFFFAOYSA-M
XLogP20.13
TPSA244.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.03
LogP ≤ 520.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium with MolForge

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Related Compounds

1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 157097901
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157275650
2-(4-Butan-2-ylphenyl)propan-2-ol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157283285
1-Butan-2-yl-3,5-diiodo-2-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313232
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(3,4-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313642
1-Butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;10-phenylphenoxathiin-10-ium
CID 157378898
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium?
The IUPAC name of cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium (CID 158983514) is cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium.
What is the SMILES notation for cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium?
The canonical SMILES for cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.
What is the InChIKey of cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium?
The InChIKey is JPHBDJHPZHJVQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C19H28O3.C19H15S.C12H16O3.C11H20O2.C7H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-11(2,3)10(12)13-9-7-5-6-8-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;1-13H,14H2;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;3-5H2,1-2H3/q;;+1;;;/p-1.
What are the key properties of cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium?
cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium has a molecular weight of 1570.03 g/mol, XLogP of 20.13, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 158983514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).