[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C37H41O5S+ — CID 58491431

IUPAC[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(OC(=O)COc4ccc([S+](c5ccccc5)c5ccccc5)cc4)(C3)C1)C2
InChIInChI=1S/C37H41O5S/c1-26(2)34(39)42-35(3,4)36-20-27-19-28(21-36)23-37(22-27,25-36)41-33(38)24-40-29-15-17-32(18-16-29)43(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-18,27-28H,1,19-25H2,2-4H3/q+1
InChIKeyWFNMOOLHKHLCQR-UHFFFAOYSA-N
MW597.80 g/mol
LogP7.94
Rot. Bonds10

About [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 58491431) has the molecular formula C37H41O5S+ and a molecular weight of 597.80 g/mol. Its IUPAC name is [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID58491431
Molecular FormulaC37H41O5S+
Molecular Weight597.80 g/mol
Exact Mass597.27
IUPAC Name[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(OC(=O)COc4ccc([S+](c5ccccc5)c5ccccc5)cc4)(C3)C1)C2
InChIInChI=1S/C37H41O5S/c1-26(2)34(39)42-35(3,4)36-20-27-19-28(21-36)23-37(22-27,25-36)41-33(38)24-40-29-15-17-32(18-16-29)43(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-18,27-28H,1,19-25H2,2-4H3/q+1
InChIKeyWFNMOOLHKHLCQR-UHFFFAOYSA-N
XLogP7.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
[4-[2-[[3,5-bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-hydroxy-5-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159381141
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
CID 163756786
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 58491431) is [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(OC(=O)COc4ccc([S+](c5ccccc5)c5ccccc5)cc4)(C3)C1)C2.
What is the InChIKey of [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is WFNMOOLHKHLCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41O5S/c1-26(2)34(39)42-35(3,4)36-20-27-19-28(21-36)23-37(22-27,25-36)41-33(38)24-40-29-15-17-32(18-16-29)43(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-18,27-28H,1,19-25H2,2-4H3/q+1.
What are the key properties of [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 597.80 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 58491431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).