(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate

C33H37O3S+ — CID 164834645

IUPAC(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate
SMILESCC1=C(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C(C)CC([s+]2c3ccccc3c3ccccc32)=C1
InChIInChI=1S/C33H37O3S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-12,21-25H,13-19H2,1-3H3/q+1
InChIKeyYWNKCXYAUZWRRN-UHFFFAOYSA-N
MW513.72 g/mol
LogP8.67
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate

(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate (PubChem CID 164834645) has the molecular formula C33H37O3S+ and a molecular weight of 513.72 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate
PubChem CID164834645
Molecular FormulaC33H37O3S+
Molecular Weight513.72 g/mol
Exact Mass513.25
IUPAC Name(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate
SMILESCC1=C(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C(C)CC([s+]2c3ccccc3c3ccccc32)=C1
InChIInChI=1S/C33H37O3S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-12,21-25H,13-19H2,1-3H3/q+1
InChIKeyYWNKCXYAUZWRRN-UHFFFAOYSA-N
XLogP8.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 58.67
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

[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 158681370
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 159420645
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 162248696
[4-[2-(1-Adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
CID 140610087
[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
CID 140652537
[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
CID 140663483
[4-Methoxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]-diphenylsulfanium
CID 153984170
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate
CID 163845124
(2-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 166512043
[4-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774421
(6-Methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 176780272
[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
CID 177088675

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate (CID 164834645) is (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate is CC1=C(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C(C)CC([s+]2c3ccccc3c3ccccc32)=C1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate?
The InChIKey is YWNKCXYAUZWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-12,21-25H,13-19H2,1-3H3/q+1.
What are the key properties of (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate?
(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate has a molecular weight of 513.72 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate is sourced from PubChem (CID 164834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).