methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate

C15H8F12O11 — CID 91694794

IUPACmethyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
SMILESCOC(=O)C(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C15H8F12O11/c1-34-7(29)4(28)6(38-11(33)15(25,26)27)5(37-10(32)14(22,23)24)3(36-9(31)13(19,20)21)2-35-8(30)12(16,17)18/h3,5-6H,2H2,1H3
InChIKeyODXLNIXRVBTRPN-UHFFFAOYSA-N
MW592.19 g/mol
LogP1.26
Rot. Bonds9

About methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate

methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate (PubChem CID 91694794) has the molecular formula C15H8F12O11 and a molecular weight of 592.19 g/mol. Its IUPAC name is methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
PubChem CID91694794
Molecular FormulaC15H8F12O11
Molecular Weight592.19 g/mol
Exact Mass591.99
IUPAC Namemethyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate
SMILESCOC(=O)C(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C15H8F12O11/c1-34-7(29)4(28)6(38-11(33)15(25,26)27)5(37-10(32)14(22,23)24)3(36-9(31)13(19,20)21)2-35-8(30)12(16,17)18/h3,5-6H,2H2,1H3
InChIKeyODXLNIXRVBTRPN-UHFFFAOYSA-N
XLogP1.26
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.19
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352304
alpha-D-Glucopyranuronic acid, 1-deoxy-1-fluoro-, methyl ester, 2,3,4-triacetate
CID 14352303
3-Deoxy-3-fluoro-glucose tetraacetate
CID 129821182
methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
CID 155931416
d-Mannoheptulose hexaacetate
CID 56639229
2,3,4,6-Tetra-o-acetyl-d-glucono-1,5-lactone
CID 129829632
Methyl glucuronide, PFP
CID 91752380
d-Galactano-1,4-lactone, 5,6-O-(ethylboranediyl)-2,3-di-O-trifluoroacetyl-
CID 567290
methyl (2R,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352305
Ribonic acid (ISP-TFA)
CID 91691555
Galactonic acid (ISP-TFA)
CID 91691572

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The IUPAC name of methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate (CID 91694794) is methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate.
What is the SMILES notation for methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The canonical SMILES for methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate is COC(=O)C(=O)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
The InChIKey is ODXLNIXRVBTRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F12O11/c1-34-7(29)4(28)6(38-11(33)15(25,26)27)5(37-10(32)14(22,23)24)3(36-9(31)13(19,20)21)2-35-8(30)12(16,17)18/h3,5-6H,2H2,1H3.
What are the key properties of methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate?
methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate has a molecular weight of 592.19 g/mol, XLogP of 1.26, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexanoate is sourced from PubChem (CID 91694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).