(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C76H97F3O16S2 — CID 160796019

IUPAC(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C(C)(C)C)CCCC1.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)Oc1ccc(O)c2c1C(=O)C=CC2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C16H16O5.C15H28O2.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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(20)21-12-8-7-10(18)13-9(17)5-6-11(19)14(12)13;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-8,18H,4H2,1-3H3;7-11H2,1-6H3;3-5H2,1-2H3/q;+1;;;/p-1
InChIKeySCLMNVAFLXNOHY-UHFFFAOYSA-M
MW1387.72 g/mol
LogP17.40
Rot. Bonds15

About (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 160796019) has the molecular formula C76H97F3O16S2 and a molecular weight of 1387.72 g/mol. Its IUPAC name is (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID160796019
Molecular FormulaC76H97F3O16S2
Molecular Weight1387.72 g/mol
Exact Mass1386.62
IUPAC Name(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C(C)(C)C)CCCC1.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)Oc1ccc(O)c2c1C(=O)C=CC2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C16H16O5.C15H28O2.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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(20)21-12-8-7-10(18)13-9(17)5-6-11(19)14(12)13;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-8,18H,4H2,1-3H3;7-11H2,1-6H3;3-5H2,1-2H3/q;+1;;;/p-1
InChIKeySCLMNVAFLXNOHY-UHFFFAOYSA-M
XLogP17.40
TPSA243.07 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.72
LogP ≤ 517.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Related Compounds

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
3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
CID 157159628
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-Butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
CID 157199405
1-Butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157224995
2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
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
1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 157582989
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;ethyl 2,2-dimethylbutanoate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 157708021
2-[3,5-Diiodo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(4-iodo-3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157814068
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;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157919177
1-butan-2-yl-3-(1-methylcyclohexyl)oxybenzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157988390

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 160796019) is (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C(C)(C)C)CCCC1.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)Oc1ccc(O)c2c1C(=O)C=CC2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is SCLMNVAFLXNOHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C16H16O5.C15H28O2.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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-16(2,3)15(20)21-12-8-7-10(18)13-9(17)5-6-11(19)14(12)13;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-8,18H,4H2,1-3H3;7-11H2,1-6H3;3-5H2,1-2H3/q;+1;;;/p-1.
What are the key properties of (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
(1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1387.72 g/mol, XLogP of 17.40, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclopentyl) 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-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 160796019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).