[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate

C34H37O5S+ — CID 163845124

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate
SMILESCOC1=C(CC(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C=C([s+]2c3ccccc3c3ccccc32)CC1
InChIInChI=1S/C34H37O5S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40/h3-10,18,21-22,24-25H,11-17,19-20H2,1-2H3/q+1
InChIKeyOPMJKIHDFJXQQM-UHFFFAOYSA-N
MW557.73 g/mol
LogP7.97
Rot. Bonds7

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate (PubChem CID 163845124) has the molecular formula C34H37O5S+ and a molecular weight of 557.73 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate
PubChem CID163845124
Molecular FormulaC34H37O5S+
Molecular Weight557.73 g/mol
Exact Mass557.24
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate
SMILESCOC1=C(CC(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C=C([s+]2c3ccccc3c3ccccc32)CC1
InChIInChI=1S/C34H37O5S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40/h3-10,18,21-22,24-25H,11-17,19-20H2,1-2H3/q+1
InChIKeyOPMJKIHDFJXQQM-UHFFFAOYSA-N
XLogP7.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-Methoxybutyl)-2-adamantyl]oxy]-2-oxoethyl] 2-[4-[2-(2-methylphenyl)phenyl]sulfanylphenyl]acetate
CID 117986731
[(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-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetate
CID 164834645
(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-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate?
The IUPAC name of [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) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate is COC1=C(CC(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)C=C([s+]2c3ccccc3c3ccccc32)CC1.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate?
The InChIKey is OPMJKIHDFJXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37O5S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40/h3-10,18,21-22,24-25H,11-17,19-20H2,1-2H3/q+1.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate has a molecular weight of 557.73 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxycyclohexa-1,5-dien-1-yl)acetate is sourced from PubChem (CID 163845124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).