(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C32H31O3S+ — CID 163667065

IUPAC(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC41C32
InChIInChI=1S/C32H31O3S/c1-18-12-22(36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36)13-19(2)30(18)34-17-28(33)35-31(3)25-15-20-14-21-16-32(21,31)29(20)25/h4-13,20-21,25,29H,14-17H2,1-3H3/q+1
InChIKeyIZJJGSIRILMOIE-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.70
Rot. Bonds5

About (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 163667065) has the molecular formula C32H31O3S+ and a molecular weight of 495.66 g/mol. Its IUPAC name is (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID163667065
Molecular FormulaC32H31O3S+
Molecular Weight495.66 g/mol
Exact Mass495.20
IUPAC Name(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC41C32
InChIInChI=1S/C32H31O3S/c1-18-12-22(36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36)13-19(2)30(18)34-17-28(33)35-31(3)25-15-20-14-21-16-32(21,31)29(20)25/h4-13,20-21,25,29H,14-17H2,1-3H3/q+1
InChIKeyIZJJGSIRILMOIE-UHFFFAOYSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
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
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 147651636
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
5-[4-[2-(2-adamantyloxy)ethyl]-3,5-dimethylphenyl]dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 160633901

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of (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) is (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC4CC41C32.
What is the InChIKey of (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is IZJJGSIRILMOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31O3S/c1-18-12-22(36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36)13-19(2)30(18)34-17-28(33)35-31(3)25-15-20-14-21-16-32(21,31)29(20)25/h4-13,20-21,25,29H,14-17H2,1-3H3/q+1.
What are the key properties of (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 495.66 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 163667065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).