methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate

C17H11F15O10 — CID 91752380

IUPACmethyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC(=O)C(F)(F)C(F)(F)F)C(OC(=O)C(F)(F)C(F)(F)F)C1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F15O10/c1-37-7(33)5-3(40-9(34)12(18,19)15(24,25)26)4(41-10(35)13(20,21)16(27,28)29)6(8(38-2)39-5)42-11(36)14(22,23)17(30,31)32/h3-6,8H,1-2H3
InChIKeyVIHBWXQWOPROMY-UHFFFAOYSA-N
MW660.23 g/mol
LogP2.86
Rot. Bonds8

About methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate

methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate (PubChem CID 91752380) has the molecular formula C17H11F15O10 and a molecular weight of 660.23 g/mol. Its IUPAC name is methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate
PubChem CID91752380
Molecular FormulaC17H11F15O10
Molecular Weight660.23 g/mol
Exact Mass660.01
IUPAC Namemethyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC)C(OC(=O)C(F)(F)C(F)(F)F)C(OC(=O)C(F)(F)C(F)(F)F)C1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F15O10/c1-37-7(33)5-3(40-9(34)12(18,19)15(24,25)26)4(41-10(35)13(20,21)16(27,28)29)6(8(38-2)39-5)42-11(36)14(22,23)17(30,31)32/h3-6,8H,1-2H3
InChIKeyVIHBWXQWOPROMY-UHFFFAOYSA-N
XLogP2.86
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate (CID 91752380) is methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate is COC(=O)C1OC(OC)C(OC(=O)C(F)(F)C(F)(F)F)C(OC(=O)C(F)(F)C(F)(F)F)C1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate?
The InChIKey is VIHBWXQWOPROMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F15O10/c1-37-7(33)5-3(40-9(34)12(18,19)15(24,25)26)4(41-10(35)13(20,21)16(27,28)29)6(8(38-2)39-5)42-11(36)14(22,23)17(30,31)32/h3-6,8H,1-2H3.
What are the key properties of methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate?
methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate has a molecular weight of 660.23 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3,4,5-tris(2,2,3,3,3-pentafluoropropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 91752380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).