1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate

C39H37O3S+ — CID 163785050

IUPAC1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
SMILESO=C(COc1ccc(C2CC2c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H37O3S/c40-38(42-39-21-25-17-26(22-39)19-27(18-25)23-39)24-41-30-13-9-28(10-14-30)34-20-35(34)29-11-15-31(16-12-29)43-36-7-3-1-5-32(36)33-6-2-4-8-37(33)43/h1-16,25-27,34-35H,17-24H2/q+1
InChIKeyMRUVHRRVEKMJCB-UHFFFAOYSA-N
MW585.79 g/mol
LogP9.89
Rot. Bonds7

About 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate

1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate (PubChem CID 163785050) has the molecular formula C39H37O3S+ and a molecular weight of 585.79 g/mol. Its IUPAC name is 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate.

Molecular Properties

Compound Name1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
PubChem CID163785050
Molecular FormulaC39H37O3S+
Molecular Weight585.79 g/mol
Exact Mass585.25
IUPAC Name1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
SMILESO=C(COc1ccc(C2CC2c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H37O3S/c40-38(42-39-21-25-17-26(22-39)19-27(18-25)23-39)24-41-30-13-9-28(10-14-30)34-20-35(34)29-11-15-31(16-12-29)43-36-7-3-1-5-32(36)33-6-2-4-8-37(33)43/h1-16,25-27,34-35H,17-24H2/q+1
InChIKeyMRUVHRRVEKMJCB-UHFFFAOYSA-N
XLogP9.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 59.89
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-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
CID 163805094
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589714
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-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 140655484
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate?
The IUPAC name of 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate (CID 163785050) is 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate.
What is the SMILES notation for 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate?
The canonical SMILES for 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate is O=C(COc1ccc(C2CC2c2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)cc1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate?
The InChIKey is MRUVHRRVEKMJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37O3S/c40-38(42-39-21-25-17-26(22-39)19-27(18-25)23-39)24-41-30-13-9-28(10-14-30)34-20-35(34)29-11-15-31(16-12-29)43-36-7-3-1-5-32(36)33-6-2-4-8-37(33)43/h1-16,25-27,34-35H,17-24H2/q+1.
What are the key properties of 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate?
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate has a molecular weight of 585.79 g/mol, XLogP of 9.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate is sourced from PubChem (CID 163785050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).