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

C8H12O3 — CID 71503715

IUPAC(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
SMILESCC[C@@H]1OC(=O)CC(=O)[C@H]1C
InChIInChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyFZUGOFLGFLRLQI-VDTYLAMSSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds1

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

(5S,6S)-6-ethyl-5-methyloxane-2,4-dione (PubChem CID 71503715) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5S,6S)-6-ethyl-5-methyloxane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
PubChem CID71503715
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
SMILESCC[C@@H]1OC(=O)CC(=O)[C@H]1C
InChIInChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyFZUGOFLGFLRLQI-VDTYLAMSSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
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

5,6-dimethyloxane-2,4-dione
CID 22962073
(5S)-5,6-dimethyloxane-2,4-dione;pentane
CID 170769466
ethane;5-ethyloxolane-2,4-dione
CID 143055068
(5S)-5-methyloxolane-2,4-dione
CID 67483929
(5R)-5-methyloxolane-2,4-dione
CID 130687098
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
5-ethyl-4-(iodomethyl)oxolan-2-one
CID 102016789
(4R)-4-ethyloxetan-2-one
CID 14325240
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 162889918
(5R)-5-(hydroxymethyl)oxolane-2,4-dione
CID 131848654
(5R)-5-ethyl-2,4-dimethyloxolan-3-one
CID 59796353

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-ethyl-5-methyloxane-2,4-dione?
The IUPAC name of (5S,6S)-6-ethyl-5-methyloxane-2,4-dione (CID 71503715) is (5S,6S)-6-ethyl-5-methyloxane-2,4-dione.
What is the SMILES notation for (5S,6S)-6-ethyl-5-methyloxane-2,4-dione?
The canonical SMILES for (5S,6S)-6-ethyl-5-methyloxane-2,4-dione is CC[C@@H]1OC(=O)CC(=O)[C@H]1C.
What is the InChIKey of (5S,6S)-6-ethyl-5-methyloxane-2,4-dione?
The InChIKey is FZUGOFLGFLRLQI-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7-5(2)6(9)4-8(10)11-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of (5S,6S)-6-ethyl-5-methyloxane-2,4-dione?
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione has a molecular weight of 156.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-ethyl-5-methyloxane-2,4-dione is sourced from PubChem (CID 71503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).