diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate

C17H25F5O7 — CID 137353889

IUPACdiethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC(C)C)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)F
InChIInChI=1S/C17H25F5O7/c1-5-27-12(23)10-9(7-8(3)4)11(13(24)28-6-2)16(26,17(20,21)22)29-15(10,25)14(18)19/h8-11,14,25-26H,5-7H2,1-4H3
InChIKeyYEDBCJONIWDMEE-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.24
Rot. Bonds7

About diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate

diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate (PubChem CID 137353889) has the molecular formula C17H25F5O7 and a molecular weight of 436.37 g/mol. Its IUPAC name is diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate
PubChem CID137353889
Molecular FormulaC17H25F5O7
Molecular Weight436.37 g/mol
Exact Mass436.15
IUPAC Namediethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC(C)C)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)F
InChIInChI=1S/C17H25F5O7/c1-5-27-12(23)10-9(7-8(3)4)11(13(24)28-6-2)16(26,17(20,21)22)29-15(10,25)14(18)19/h8-11,14,25-26H,5-7H2,1-4H3
InChIKeyYEDBCJONIWDMEE-UHFFFAOYSA-N
XLogP2.24
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate (CID 137353889) is diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate is CCOC(=O)C1C(CC(C)C)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)F.
What is the InChIKey of diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate?
The InChIKey is YEDBCJONIWDMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O7/c1-5-27-12(23)10-9(7-8(3)4)11(13(24)28-6-2)16(26,17(20,21)22)29-15(10,25)14(18)19/h8-11,14,25-26H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate?
diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate has a molecular weight of 436.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate is sourced from PubChem (CID 137353889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).