(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C32H31O4S+ — CID 59349837

IUPAC(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H31O4S/c1-19-11-24(37-27-9-5-3-7-25(27)26-8-4-6-10-28(26)37)12-20(2)31(19)35-18-29(33)36-32-15-21-13-22(16-32)30(34)23(14-21)17-32/h3-12,21-23H,13-18H2,1-2H3/q+1
InChIKeyNVUCLRAPKKHCHV-UHFFFAOYSA-N
MW511.66 g/mol
LogP7.42
Rot. Bonds5

About (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 59349837) has the molecular formula C32H31O4S+ and a molecular weight of 511.66 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID59349837
Molecular FormulaC32H31O4S+
Molecular Weight511.66 g/mol
Exact Mass511.19
IUPAC Name(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H31O4S/c1-19-11-24(37-27-9-5-3-7-25(27)26-8-4-6-10-28(26)37)12-20(2)31(19)35-18-29(33)36-32-15-21-13-22(16-32)30(34)23(14-21)17-32/h3-12,21-23H,13-18H2,1-2H3/q+1
InChIKeyNVUCLRAPKKHCHV-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 163667065
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 160872936
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
[4-[2-(2-adamantyloxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 158176776
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (CID 59349837) is (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is NVUCLRAPKKHCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31O4S/c1-19-11-24(37-27-9-5-3-7-25(27)26-8-4-6-10-28(26)37)12-20(2)31(19)35-18-29(33)36-32-15-21-13-22(16-32)30(34)23(14-21)17-32/h3-12,21-23H,13-18H2,1-2H3/q+1.
What are the key properties of (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 511.66 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 59349837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).