[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate

C8H14F2O5 — CID 88593421

IUPAC[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate
SMILESCC(=O)OO[C@@H]([C@@H](O)[C@@H](C)O)[C@@H](F)CF
InChIInChI=1S/C8H14F2O5/c1-4(11)7(13)8(6(10)3-9)15-14-5(2)12/h4,6-8,11,13H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1
InChIKeyVMRPWGDMGXXVDR-YDKYIBAVSA-N
MW228.19 g/mol
LogP-0.10
Rot. Bonds6

About [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate

[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate (PubChem CID 88593421) has the molecular formula C8H14F2O5 and a molecular weight of 228.19 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate
PubChem CID88593421
Molecular FormulaC8H14F2O5
Molecular Weight228.19 g/mol
Exact Mass228.08
IUPAC Name[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate
SMILESCC(=O)OO[C@@H]([C@@H](O)[C@@H](C)O)[C@@H](F)CF
InChIInChI=1S/C8H14F2O5/c1-4(11)7(13)8(6(10)3-9)15-14-5(2)12/h4,6-8,11,13H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1
InChIKeyVMRPWGDMGXXVDR-YDKYIBAVSA-N
XLogP-0.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
2,3-bis(acetylperoxy)butanedioic acid
CID 174892371
1,2-difluoroethanol;fluoro acetate
CID 135335671
1-chloropropan-2-yl ethaneperoxoate
CID 87996667
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
CID 157483617
tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
CID 159768300
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-hydroxypropyl acetate;mercury
CID 174858394
acetyl ethaneperoxoate;propan-2-one
CID 21225532

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate?
The IUPAC name of [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate (CID 88593421) is [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate.
What is the SMILES notation for [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate?
The canonical SMILES for [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate is CC(=O)OO[C@@H]([C@@H](O)[C@@H](C)O)[C@@H](F)CF.
What is the InChIKey of [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate?
The InChIKey is VMRPWGDMGXXVDR-YDKYIBAVSA-N. The full InChI is InChI=1S/C8H14F2O5/c1-4(11)7(13)8(6(10)3-9)15-14-5(2)12/h4,6-8,11,13H,3H2,1-2H3/t4-,6+,7+,8-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate?
[(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate has a molecular weight of 228.19 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-1,2-difluoro-4,5-dihydroxyhexan-3-yl] ethaneperoxoate is sourced from PubChem (CID 88593421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).