5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate

C22H20O6S — CID 177308292

IUPAC5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C22H20O6S/c1-3-20(23)27-14(2)7-6-12-26-22(25)28-15-10-11-17-19(13-15)29-18-9-5-4-8-16(18)21(17)24/h3-5,8-11,13-14H,1,6-7,12H2,2H3
InChIKeyGQJQFLOKZRWFQU-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.83
Rot. Bonds7

About 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate

5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate (PubChem CID 177308292) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate.

Molecular Properties

Compound Name5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
PubChem CID177308292
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCOC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C22H20O6S/c1-3-20(23)27-14(2)7-6-12-26-22(25)28-15-10-11-17-19(13-15)29-18-9-5-4-8-16(18)21(17)24/h3-5,8-11,13-14H,1,6-7,12H2,2H3
InChIKeyGQJQFLOKZRWFQU-UHFFFAOYSA-N
XLogP4.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.83
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(9-oxothioxanthen-2-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308258
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
(9-oxothioxanthen-3-yl) acetate
CID 147267913
3-[2-(9-oxothioxanthen-3-yl)oxyacetyl]oxypropyl but-2-enoate
CID 177308300
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
CID 58385540
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
CID 89094259
CID 174036817
CID 174036817
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732

Frequently Asked Questions

What is the IUPAC name of 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate?
The IUPAC name of 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate (CID 177308292) is 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate.
What is the SMILES notation for 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate?
The canonical SMILES for 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCOC(=O)Oc1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate?
The InChIKey is GQJQFLOKZRWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-3-20(23)27-14(2)7-6-12-26-22(25)28-15-10-11-17-19(13-15)29-18-9-5-4-8-16(18)21(17)24/h3-5,8-11,13-14H,1,6-7,12H2,2H3.
What are the key properties of 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate?
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate has a molecular weight of 412.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate is sourced from PubChem (CID 177308292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).