(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

C8H6F4O5 — CID 7116348

IUPAC(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](C(=O)O)[C@@H]2[C@H]1C(F)(F)C2(F)F
InChIInChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)/t1-,2+,3-,4-/m1/s1
InChIKeyZBYYITGKQLENSW-GJPGBQJBSA-N
MW258.12 g/mol
LogP0.44
Rot. Bonds2

About (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid (PubChem CID 7116348) has the molecular formula C8H6F4O5 and a molecular weight of 258.12 g/mol. Its IUPAC name is (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
PubChem CID7116348
Molecular FormulaC8H6F4O5
Molecular Weight258.12 g/mol
Exact Mass258.02
IUPAC Name(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H](C(=O)O)[C@@H]2[C@H]1C(F)(F)C2(F)F
InChIInChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)/t1-,2+,3-,4-/m1/s1
InChIKeyZBYYITGKQLENSW-GJPGBQJBSA-N
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid with MolForge

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Related Compounds

CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
(2S,3S,4R,5S)-oxolane-2,3,4,5-tetracarboxylic acid
CID 98108676
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
oxolane-2,3,4,5-tetracarboxylic acid;tetrahydrochloride
CID 66750488
calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
CID 88800397
3-prop-2-enoyloxirane-2-carboxylic acid
CID 141051564
(2S,3R)-3-formyloxyoxirane-2-carboxylic acid;3-formyloxyoxirane-2-carboxylic acid
CID 160968845
sodium;hydride;(2R,3R)-3-methyloxirane-2-carboxylic acid
CID 175249214
3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid
CID 88707298

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid?
The IUPAC name of (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid (CID 7116348) is (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid.
What is the SMILES notation for (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid?
The canonical SMILES for (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid is O=C(O)[C@@H]1O[C@@H](C(=O)O)[C@@H]2[C@H]1C(F)(F)C2(F)F.
What is the InChIKey of (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid?
The InChIKey is ZBYYITGKQLENSW-GJPGBQJBSA-N. The full InChI is InChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)/t1-,2+,3-,4-/m1/s1.
What are the key properties of (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid?
(1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid has a molecular weight of 258.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid is sourced from PubChem (CID 7116348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).