6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate

C13H22F2O5 — CID 58238355

IUPAC6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2O5/c1-6-19-11(18)13(14,15)10(17)8(2)7-9(16)20-12(3,4)5/h8,10,17H,6-7H2,1-5H3/t8-,10-/m1/s1
InChIKeyXLAMIDIJVUKMMF-PSASIEDQSA-N
MW296.31 g/mol
LogP1.91
Rot. Bonds6

About 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate

6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate (PubChem CID 58238355) has the molecular formula C13H22F2O5 and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate
PubChem CID58238355
Molecular FormulaC13H22F2O5
Molecular Weight296.31 g/mol
Exact Mass296.14
IUPAC Name6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2O5/c1-6-19-11(18)13(14,15)10(17)8(2)7-9(16)20-12(3,4)5/h8,10,17H,6-7H2,1-5H3/t8-,10-/m1/s1
InChIKeyXLAMIDIJVUKMMF-PSASIEDQSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate (CID 58238355) is 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate is CCOC(=O)C(F)(F)[C@H](O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate?
The InChIKey is XLAMIDIJVUKMMF-PSASIEDQSA-N. The full InChI is InChI=1S/C13H22F2O5/c1-6-19-11(18)13(14,15)10(17)8(2)7-9(16)20-12(3,4)5/h8,10,17H,6-7H2,1-5H3/t8-,10-/m1/s1.
What are the key properties of 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate?
6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate has a molecular weight of 296.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-ethyl (3R,4R)-2,2-difluoro-3-hydroxy-4-methylhexanedioate is sourced from PubChem (CID 58238355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).