1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C125H180O25S4 — CID 159063933

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C26H35S.C19H32O2.C18H19S.C16H26O3.2C12H16O7S.C12H22O2.C10H16O4/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-13,15-22H,2-11,14H2,1H3;12-16H,6-11H2,1-5H3;4-13H,1-3H3;10-13,18H,4-9H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);5-9H2,1-4H3;7H,4-6H2,1-3H3/q+1;;+1;;;;;/p-2
InChIKeyJYUWCFSXCBKEDV-UHFFFAOYSA-L
MW2211.06 g/mol
LogP26.83
Rot. Bonds32

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 159063933) has the molecular formula C125H180O25S4 and a molecular weight of 2211.06 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID159063933
Molecular FormulaC125H180O25S4
Molecular Weight2211.06 g/mol
Exact Mass2209.17
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C26H35S.C19H32O2.C18H19S.C16H26O3.2C12H16O7S.C12H22O2.C10H16O4/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-13,15-22H,2-11,14H2,1H3;12-16H,6-11H2,1-5H3;4-13H,1-3H3;10-13,18H,4-9H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);5-9H2,1-4H3;7H,4-6H2,1-3H3/q+1;;+1;;;;;/p-2
InChIKeyJYUWCFSXCBKEDV-UHFFFAOYSA-L
XLogP26.83
TPSA371.33 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002211.06
LogP ≤ 526.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 159063933) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is JYUWCFSXCBKEDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H35S.C19H32O2.C18H19S.C16H26O3.2C12H16O7S.C12H22O2.C10H16O4/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-13,15-22H,2-11,14H2,1H3;12-16H,6-11H2,1-5H3;4-13H,1-3H3;10-13,18H,4-9H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);5-9H2,1-4H3;7H,4-6H2,1-3H3/q+1;;+1;;;;;/p-2.
What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2211.06 g/mol, XLogP of 26.83, 32 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159063933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).