[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate

C18H12F12O11 — CID 88542820

IUPAC[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C18H12F12O11/c1-4(2)9(31)36-3-5-6(38-11(32)15(19,20)21)7(39-12(33)16(22,23)24)8(40-13(34)17(25,26)27)10(37-5)41-14(35)18(28,29)30/h5-8,10H,1,3H2,2H3
InChIKeyAUNJZWHXVOFWJN-UHFFFAOYSA-N
MW632.26 g/mol
LogP2.36
Rot. Bonds7

About [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate

[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 88542820) has the molecular formula C18H12F12O11 and a molecular weight of 632.26 g/mol. Its IUPAC name is [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
PubChem CID88542820
Molecular FormulaC18H12F12O11
Molecular Weight632.26 g/mol
Exact Mass632.02
IUPAC Name[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C18H12F12O11/c1-4(2)9(31)36-3-5-6(38-11(32)15(19,20)21)7(39-12(33)16(22,23)24)8(40-13(34)17(25,26)27)10(37-5)41-14(35)18(28,29)30/h5-8,10H,1,3H2,2H3
InChIKeyAUNJZWHXVOFWJN-UHFFFAOYSA-N
XLogP2.36
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate (CID 88542820) is [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F.
What is the InChIKey of [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is AUNJZWHXVOFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F12O11/c1-4(2)9(31)36-3-5-6(38-11(32)15(19,20)21)7(39-12(33)16(22,23)24)8(40-13(34)17(25,26)27)10(37-5)41-14(35)18(28,29)30/h5-8,10H,1,3H2,2H3.
What are the key properties of [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
[3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 632.26 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88542820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).