diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate

C21H22F8O7 — CID 15534076

IUPACdiethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F
InChIInChI=1S/C21H22F8O7/c1-3-34-14(30)12-11(10-8-6-5-7-9-10)13(15(31)35-4-2)21(33,19(28,29)17(24)25)36-20(12,32)18(26,27)16(22)23/h5-9,11-13,16-17,32-33H,3-4H2,1-2H3
InChIKeyIXXXTNUPMCASAD-UHFFFAOYSA-N
MW538.38 g/mol
LogP3.34
Rot. Bonds9

About diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate

diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate (PubChem CID 15534076) has the molecular formula C21H22F8O7 and a molecular weight of 538.38 g/mol. Its IUPAC name is diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
PubChem CID15534076
Molecular FormulaC21H22F8O7
Molecular Weight538.38 g/mol
Exact Mass538.12
IUPAC Namediethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F
InChIInChI=1S/C21H22F8O7/c1-3-34-14(30)12-11(10-8-6-5-7-9-10)13(15(31)35-4-2)21(33,19(28,29)17(24)25)36-20(12,32)18(26,27)16(22)23/h5-9,11-13,16-17,32-33H,3-4H2,1-2H3
InChIKeyIXXXTNUPMCASAD-UHFFFAOYSA-N
XLogP3.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate (CID 15534076) is diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate is CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F.
What is the InChIKey of diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The InChIKey is IXXXTNUPMCASAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F8O7/c1-3-34-14(30)12-11(10-8-6-5-7-9-10)13(15(31)35-4-2)21(33,19(28,29)17(24)25)36-20(12,32)18(26,27)16(22)23/h5-9,11-13,16-17,32-33H,3-4H2,1-2H3.
What are the key properties of diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate has a molecular weight of 538.38 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate is sourced from PubChem (CID 15534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).