2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate

C18H8Cl18O12 — CID 518752

IUPAC2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
SMILESO=C(OCC(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C18H8Cl18O12/c19-13(20,21)7(37)43-1-3(45-9(39)15(25,26)27)5(47-11(41)17(31,32)33)6(48-12(42)18(34,35)36)4(46-10(40)16(28,29)30)2-44-8(38)14(22,23)24/h3-6H,1-2H2
InChIKeyAVWKGFLULWRTFJ-UHFFFAOYSA-N
MW1054.40 g/mol
LogP7.94
Rot. Bonds11

About 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate

2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate (PubChem CID 518752) has the molecular formula C18H8Cl18O12 and a molecular weight of 1054.40 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
PubChem CID518752
Molecular FormulaC18H8Cl18O12
Molecular Weight1054.40 g/mol
Exact Mass1045.44
IUPAC Name2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate
SMILESO=C(OCC(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C18H8Cl18O12/c19-13(20,21)7(37)43-1-3(45-9(39)15(25,26)27)5(47-11(41)17(31,32)33)6(48-12(42)18(34,35)36)4(46-10(40)16(28,29)30)2-44-8(38)14(22,23)24/h3-6H,1-2H2
InChIKeyAVWKGFLULWRTFJ-UHFFFAOYSA-N
XLogP7.94
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.40
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
CID 71434778
ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
CID 91695330
1-(2-methylpropoxy)ethyl 2,2,2-trichloroacetate
CID 71340882
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
CID 100996807

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate?
The IUPAC name of 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate (CID 518752) is 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate.
What is the SMILES notation for 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate?
The canonical SMILES for 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate is O=C(OCC(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(OC(=O)C(Cl)(Cl)Cl)C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate?
The InChIKey is AVWKGFLULWRTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl18O12/c19-13(20,21)7(37)43-1-3(45-9(39)15(25,26)27)5(47-11(41)17(31,32)33)6(48-12(42)18(34,35)36)4(46-10(40)16(28,29)30)2-44-8(38)14(22,23)24/h3-6H,1-2H2.
What are the key properties of 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate?
2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate has a molecular weight of 1054.40 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis[(2,2,2-trichloroacetyl)oxy]hexyl 2,2,2-trichloroacetate is sourced from PubChem (CID 518752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).