5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one

C13H12F2O3 — CID 56840412

IUPAC5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
SMILESO=C1CC(O)C(F)(F)C(/C=C/c2ccccc2)O1
InChIInChI=1S/C13H12F2O3/c14-13(15)10(16)8-12(17)18-11(13)7-6-9-4-2-1-3-5-9/h1-7,10-11,16H,8H2/b7-6+
InChIKeyOFUTZULBDATPRG-VOTSOKGWSA-N
MW254.23 g/mol
LogP2.01
Rot. Bonds2

About 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one

5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one (PubChem CID 56840412) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one.

Molecular Properties

Compound Name5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
PubChem CID56840412
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
SMILESO=C1CC(O)C(F)(F)C(/C=C/c2ccccc2)O1
InChIInChI=1S/C13H12F2O3/c14-13(15)10(16)8-12(17)18-11(13)7-6-9-4-2-1-3-5-9/h1-7,10-11,16H,8H2/b7-6+
InChIKeyOFUTZULBDATPRG-VOTSOKGWSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049388
(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 146001300
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
3-hydroxy-4-(2-phenylethenyl)oxolane-2,5-dione
CID 137333511
4-hydroxy-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]oxan-2-one
CID 70432531
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one?
The IUPAC name of 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one (CID 56840412) is 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one.
What is the SMILES notation for 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one?
The canonical SMILES for 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one is O=C1CC(O)C(F)(F)C(/C=C/c2ccccc2)O1.
What is the InChIKey of 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one?
The InChIKey is OFUTZULBDATPRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12F2O3/c14-13(15)10(16)8-12(17)18-11(13)7-6-9-4-2-1-3-5-9/h1-7,10-11,16H,8H2/b7-6+.
What are the key properties of 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one?
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one has a molecular weight of 254.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one is sourced from PubChem (CID 56840412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).