ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate

C14H22O8 — CID 70386325

IUPACethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate
SMILESCCOC(=O)CC1(CC)OC(O)C=CC1=O.CCOC(=O)O
InChIInChI=1S/C11H16O5.C3H6O3/c1-3-11(7-10(14)15-4-2)8(12)5-6-9(13)16-11;1-2-6-3(4)5/h5-6,9,13H,3-4,7H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyANUDHJSNRBUYJC-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.26
Rot. Bonds5

About ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate

ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate (PubChem CID 70386325) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate.

Molecular Properties

Compound Nameethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate
PubChem CID70386325
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Nameethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate
SMILESCCOC(=O)CC1(CC)OC(O)C=CC1=O.CCOC(=O)O
InChIInChI=1S/C11H16O5.C3H6O3/c1-3-11(7-10(14)15-4-2)8(12)5-6-9(13)16-11;1-2-6-3(4)5/h5-6,9,13H,3-4,7H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyANUDHJSNRBUYJC-UHFFFAOYSA-N
XLogP1.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate?
The IUPAC name of ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate (CID 70386325) is ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate.
What is the SMILES notation for ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate?
The canonical SMILES for ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate is CCOC(=O)CC1(CC)OC(O)C=CC1=O.CCOC(=O)O.
What is the InChIKey of ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate?
The InChIKey is ANUDHJSNRBUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5.C3H6O3/c1-3-11(7-10(14)15-4-2)8(12)5-6-9(13)16-11;1-2-6-3(4)5/h5-6,9,13H,3-4,7H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate?
ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate has a molecular weight of 318.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-ethyl-2-hydroxy-5-oxo-2H-pyran-6-yl)acetate;ethyl hydrogen carbonate is sourced from PubChem (CID 70386325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).