methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate

C9H12O5 — CID 50905365

IUPACmethyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate
SMILESCOC(=O)CC1(C)OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-9(5-8(12)13-2)6(10)3-4-7(11)14-9/h3-4,7,11H,5H2,1-2H3
InChIKeyPCTYNGOCUPOWQI-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.22
Rot. Bonds2

About methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate

methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate (PubChem CID 50905365) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate
PubChem CID50905365
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate
SMILESCOC(=O)CC1(C)OC(O)C=CC1=O
InChIInChI=1S/C9H12O5/c1-9(5-8(12)13-2)6(10)3-4-7(11)14-9/h3-4,7,11H,5H2,1-2H3
InChIKeyPCTYNGOCUPOWQI-UHFFFAOYSA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate?
The IUPAC name of methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate (CID 50905365) is methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate.
What is the SMILES notation for methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate?
The canonical SMILES for methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate is COC(=O)CC1(C)OC(O)C=CC1=O.
What is the InChIKey of methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate?
The InChIKey is PCTYNGOCUPOWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(5-8(12)13-2)6(10)3-4-7(11)14-9/h3-4,7,11H,5H2,1-2H3.
What are the key properties of methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate?
methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate has a molecular weight of 200.19 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-6-methyl-5-oxo-2H-pyran-6-yl)acetate is sourced from PubChem (CID 50905365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).