methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate

C11H16F2O8 — CID 129062117

IUPACmethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate
SMILESCOC(=O)C(C)(COC(C)=O)COC(=O)OCC(O)(F)F
InChIInChI=1S/C11H16F2O8/c1-7(14)19-4-10(2,8(15)18-3)5-20-9(16)21-6-11(12,13)17/h17H,4-6H2,1-3H3
InChIKeyHHCQPJRHKVZEKD-UHFFFAOYSA-N
MW314.24 g/mol
LogP0.47
Rot. Bonds7

About methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate

methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate (PubChem CID 129062117) has the molecular formula C11H16F2O8 and a molecular weight of 314.24 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate
PubChem CID129062117
Molecular FormulaC11H16F2O8
Molecular Weight314.24 g/mol
Exact Mass314.08
IUPAC Namemethyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate
SMILESCOC(=O)C(C)(COC(C)=O)COC(=O)OCC(O)(F)F
InChIInChI=1S/C11H16F2O8/c1-7(14)19-4-10(2,8(15)18-3)5-20-9(16)21-6-11(12,13)17/h17H,4-6H2,1-3H3
InChIKeyHHCQPJRHKVZEKD-UHFFFAOYSA-N
XLogP0.47
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate (CID 129062117) is methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate is COC(=O)C(C)(COC(C)=O)COC(=O)OCC(O)(F)F.
What is the InChIKey of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate?
The InChIKey is HHCQPJRHKVZEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O8/c1-7(14)19-4-10(2,8(15)18-3)5-20-9(16)21-6-11(12,13)17/h17H,4-6H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate?
methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate has a molecular weight of 314.24 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-3-(2,2-difluoro-2-hydroxyethoxy)carbonyloxy-2-methylpropanoate is sourced from PubChem (CID 129062117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).