(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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C83H114F3IO18S2 — CID 159161241

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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159161241) has the molecular formula C83H114F3IO18S2 and a molecular weight of 1647.84 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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159161241
• Molecular Formula: C83H114F3IO18S2
• Molecular Weight: 1647.84 g/mol
• Exact Mass: 1646.64
• 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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: 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)OC1C(=O)OC(C)C1I.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C15H28O2.C12H16O3.C11H17IO4.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;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-11(3,4)10(14)16-8-7(12)6(2)15-9(8)13;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H2,1-6H3;5-8,13H,4H2,1-3H3;6-8H,5H2,1-4H3;3-5H2,1-2H3/q;+1;;;;/p-1
• InChIKey: KKMVYQIRGVTNNR-UHFFFAOYSA-M
• XLogP: 19.55
• TPSA: 261.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.84
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159161241) 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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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)OC1C(=O)OC(C)C1I.CCC(C)(C)C(=O)Oc1ccc(O)cc1.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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is KKMVYQIRGVTNNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H28O2.C12H16O3.C11H17IO4.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;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-11(3,4)10(14)16-8-7(12)6(2)15-9(8)13;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H2,1-6H3;5-8,13H,4H2,1-3H3;6-8H,5H2,1-4H3;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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1647.84 g/mol, XLogP of 19.55, 18 rotatable bonds, 1 hydrogen bond donors, and 18 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-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).