methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate

C10H10O6 — CID 54697431

IUPACmethyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H10O6/c1-5-3-6(11)9(10(14)16-5)7(12)4-8(13)15-2/h3,11H,4H2,1-2H3
InChIKeyZQTIYPGCXOBYBZ-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.40
Rot. Bonds3

About methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate

methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate (PubChem CID 54697431) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
PubChem CID54697431
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Namemethyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H10O6/c1-5-3-6(11)9(10(14)16-5)7(12)4-8(13)15-2/h3,11H,4H2,1-2H3
InChIKeyZQTIYPGCXOBYBZ-UHFFFAOYSA-N
XLogP0.40
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 54686330
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxo-2-butenyl)-
CID 135570617
Citreo-g-pyrone
CID 10727819
Csypyrone B2
CID 71519960
Csypyrone B3
CID 71519961

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate (CID 54697431) is methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate?
The InChIKey is ZQTIYPGCXOBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-5-3-6(11)9(10(14)16-5)7(12)4-8(13)15-2/h3,11H,4H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate?
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate has a molecular weight of 226.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate is sourced from PubChem (CID 54697431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).