5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate

C23H22O6S — CID 177308252

IUPAC5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOC(=O)COc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C23H22O6S/c1-3-20(24)29-15(2)8-7-13-27-21(25)14-28-17-10-6-12-19-22(17)23(26)16-9-4-5-11-18(16)30-19/h3-6,9-12,15H,1,7-8,13-14H2,2H3
InChIKeyJBWYKXIIQVTWEG-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.23
Rot. Bonds9

About 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate

5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate (PubChem CID 177308252) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate.

Molecular Properties

Compound Name5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
PubChem CID177308252
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Name5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOC(=O)COc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C23H22O6S/c1-3-20(24)29-15(2)8-7-13-27-21(25)14-28-17-10-6-12-19-22(17)23(26)16-9-4-5-11-18(16)30-19/h3-6,9-12,15H,1,7-8,13-14H2,2H3
InChIKeyJBWYKXIIQVTWEG-UHFFFAOYSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate 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

5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
3-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308266
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
5-(9-oxothioxanthen-2-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308258
3-[2-(9-oxothioxanthen-4-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308269
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
sodium (9-oxothioxanthen-1-yl) carbonate
CID 70572982

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate?
The IUPAC name of 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate (CID 177308252) is 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate.
What is the SMILES notation for 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate?
The canonical SMILES for 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCOC(=O)COc1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate?
The InChIKey is JBWYKXIIQVTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-3-20(24)29-15(2)8-7-13-27-21(25)14-28-17-10-6-12-19-22(17)23(26)16-9-4-5-11-18(16)30-19/h3-6,9-12,15H,1,7-8,13-14H2,2H3.
What are the key properties of 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate?
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate has a molecular weight of 426.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate is sourced from PubChem (CID 177308252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).