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

C18H18F6O11 — CID 88542500

IUPAC[3,4-diacetyloxy-5,6-bis[(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(C)=O)C1OC(C)=O
InChIInChI=1S/C18H18F6O11/c1-6(2)13(27)30-5-9-10(31-7(3)25)11(32-8(4)26)12(34-15(28)17(19,20)21)14(33-9)35-16(29)18(22,23)24/h9-12,14H,1,5H2,2-4H3
InChIKeyORUIPRDHJOYZJP-UHFFFAOYSA-N
MW524.32 g/mol
LogP1.27
Rot. Bonds7

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

[3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 88542500) has the molecular formula C18H18F6O11 and a molecular weight of 524.32 g/mol. Its IUPAC name is [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
PubChem CID88542500
Molecular FormulaC18H18F6O11
Molecular Weight524.32 g/mol
Exact Mass524.08
IUPAC Name[3,4-diacetyloxy-5,6-bis[(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(C)=O)C1OC(C)=O
InChIInChI=1S/C18H18F6O11/c1-6(2)13(27)30-5-9-10(31-7(3)25)11(32-8(4)26)12(34-15(28)17(19,20)21)14(33-9)35-16(29)18(22,23)24/h9-12,14H,1,5H2,2-4H3
InChIKeyORUIPRDHJOYZJP-UHFFFAOYSA-N
XLogP1.27
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 51.27
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-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate (CID 88542500) is [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3,4-diacetyloxy-5,6-bis[(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(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is ORUIPRDHJOYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6O11/c1-6(2)13(27)30-5-9-10(31-7(3)25)11(32-8(4)26)12(34-15(28)17(19,20)21)14(33-9)35-16(29)18(22,23)24/h9-12,14H,1,5H2,2-4H3.
What are the key properties of [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate?
[3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 524.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88542500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).