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

C19H18F8O7 — CID 15534077

IUPACdimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)OC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F
InChIInChI=1S/C19H18F8O7/c1-32-12(28)10-9(8-6-4-3-5-7-8)11(13(29)33-2)19(31,17(26,27)15(22)23)34-18(10,30)16(24,25)14(20)21/h3-7,9-11,14-15,30-31H,1-2H3
InChIKeyLSVUENHYRCYHIN-UHFFFAOYSA-N
MW510.33 g/mol
LogP2.56
Rot. Bonds7

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

dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate (PubChem CID 15534077) has the molecular formula C19H18F8O7 and a molecular weight of 510.33 g/mol. Its IUPAC name is dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
PubChem CID15534077
Molecular FormulaC19H18F8O7
Molecular Weight510.33 g/mol
Exact Mass510.09
IUPAC Namedimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)OC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F
InChIInChI=1S/C19H18F8O7/c1-32-12(28)10-9(8-6-4-3-5-7-8)11(13(29)33-2)19(31,17(26,27)15(22)23)34-18(10,30)16(24,25)14(20)21/h3-7,9-11,14-15,30-31H,1-2H3
InChIKeyLSVUENHYRCYHIN-UHFFFAOYSA-N
XLogP2.56
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 52.56
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 dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate (CID 15534077) is dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)OC)C(O)(C(F)(F)C(F)F)OC1(O)C(F)(F)C(F)F.
What is the InChIKey of dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
The InChIKey is LSVUENHYRCYHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F8O7/c1-32-12(28)10-9(8-6-4-3-5-7-8)11(13(29)33-2)19(31,17(26,27)15(22)23)34-18(10,30)16(24,25)14(20)21/h3-7,9-11,14-15,30-31H,1-2H3.
What are the key properties of dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate?
dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate has a molecular weight of 510.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dihydroxy-4-phenyl-2,6-bis(1,1,2,2-tetrafluoroethyl)oxane-3,5-dicarboxylate is sourced from PubChem (CID 15534077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).