diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate

C15H20F6O7 — CID 13101526

IUPACdiethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F
InChIInChI=1S/C15H20F6O7/c1-4-7-8(10(22)26-5-2)12(24,14(16,17)18)28-13(25,15(19,20)21)9(7)11(23)27-6-3/h7-9,24-25H,4-6H2,1-3H3
InChIKeyKBZWRBCIOXVDER-UHFFFAOYSA-N
MW426.31 g/mol
LogP1.90
Rot. Bonds5

About diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate

diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate (PubChem CID 13101526) has the molecular formula C15H20F6O7 and a molecular weight of 426.31 g/mol. Its IUPAC name is diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
PubChem CID13101526
Molecular FormulaC15H20F6O7
Molecular Weight426.31 g/mol
Exact Mass426.11
IUPAC Namediethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F
InChIInChI=1S/C15H20F6O7/c1-4-7-8(10(22)26-5-2)12(24,14(16,17)18)28-13(25,15(19,20)21)9(7)11(23)27-6-3/h7-9,24-25H,4-6H2,1-3H3
InChIKeyKBZWRBCIOXVDER-UHFFFAOYSA-N
XLogP1.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Diethyl 2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
CID 13745973
Diethyl 2,6-dihydroxy-4-propyl-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
CID 13745971
Dimethyl 2,6-bis(trifluoromethyl)-2,6-dihydroxy-4-isobutyl-tetrahydro-3,5-pyrandicarboxylate
CID 13745974
Diethyl 2,6-dihydroxy-4-methyl-2,6-bis(1,1,2,2,2-pentafluoroethyl)oxane-3,5-dicarboxylate
CID 13745979
Diethyl 4-cyclopropyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
CID 13745981
2,6-Dihydroxy-4-(2-methylpropyl)-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
CID 54277693
[5,5-Difluoro-4,6-dihydroxy-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylbutanoate
CID 57676360
4-Ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
CID 88629109
Diethyl 2-(difluoromethyl)-2,6-dihydroxy-4-(2-methylpropyl)-6-(trifluoromethyl)oxane-3,5-dicarboxylate
CID 137353889
methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134862961
diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate
CID 10334939
(2R,3R)-2-hydroxy-2-(trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 11264350

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate?
The IUPAC name of diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate (CID 13101526) is diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate is CCOC(=O)C1C(CC)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F.
What is the InChIKey of diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate?
The InChIKey is KBZWRBCIOXVDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O7/c1-4-7-8(10(22)26-5-2)12(24,14(16,17)18)28-13(25,15(19,20)21)9(7)11(23)27-6-3/h7-9,24-25H,4-6H2,1-3H3.
What are the key properties of diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate?
diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate has a molecular weight of 426.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate is sourced from PubChem (CID 13101526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).