(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione

C8H11FO3 — CID 102109073

IUPAC(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione
SMILESCC[C@H]1OC(=O)C(F)C(=O)[C@H]1C
InChIInChI=1S/C8H11FO3/c1-3-5-4(2)7(10)6(9)8(11)12-5/h4-6H,3H2,1-2H3/t4-,5+,6?/m0/s1
InChIKeyYVISZYVDQWKUKY-YRZWDFBDSA-N
MW174.17 g/mol
LogP0.87
Rot. Bonds1

About (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione

(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione (PubChem CID 102109073) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione
PubChem CID102109073
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione
SMILESCC[C@H]1OC(=O)C(F)C(=O)[C@H]1C
InChIInChI=1S/C8H11FO3/c1-3-5-4(2)7(10)6(9)8(11)12-5/h4-6H,3H2,1-2H3/t4-,5+,6?/m0/s1
InChIKeyYVISZYVDQWKUKY-YRZWDFBDSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxocyclohexanecarboxylate
CID 95543
6-Ethyltetrahydro-3,5-dimethyl-2H-pyran-2-one
CID 14015767
(3s,5r,6s)-3,5-Dimethyl-6-(methylethyl)-3,4,5,6-tetrahydropyran-2-one
CID 10012333
Ethyl 1-fluoro-2-oxocyclohexanecarboxylate
CID 10921276
(3S,4S,6S)-3-dodecanoyl-4,6-dimethyloxan-2-one
CID 17752713
3-Dodecanoyl-4,6-dimethyloxan-2-one
CID 73408095
5-Methyl-6-(propan-2-yl)oxan-2-one
CID 13876854
Ethyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 53362434
Ethyl 3-(oxan-3-yl)-3-oxopropanoate
CID 65333416
Alpha-fluoro-beta-oxo-cyclohexanepropanoic acid ethyl ester
CID 10488900
Chermesiterpenoid B
CID 156581947
ethyl (1S)-1-fluoro-2-oxocyclohexane-1-carboxylate
CID 44245446

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione?
The IUPAC name of (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione (CID 102109073) is (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione.
What is the SMILES notation for (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione?
The canonical SMILES for (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione is CC[C@H]1OC(=O)C(F)C(=O)[C@H]1C.
What is the InChIKey of (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione?
The InChIKey is YVISZYVDQWKUKY-YRZWDFBDSA-N. The full InChI is InChI=1S/C8H11FO3/c1-3-5-4(2)7(10)6(9)8(11)12-5/h4-6H,3H2,1-2H3/t4-,5+,6?/m0/s1.
What are the key properties of (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione?
(5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione has a molecular weight of 174.17 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-ethyl-3-fluoro-5-methyloxane-2,4-dione is sourced from PubChem (CID 102109073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).