[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate

C11H14O5 — CID 91550649

IUPAC[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate
SMILESCC(=O)Oc1cc(=O)oc(O)c1CC(C)C
InChIInChI=1S/C11H14O5/c1-6(2)4-8-9(15-7(3)12)5-10(13)16-11(8)14/h5-6,14H,4H2,1-3H3
InChIKeyFHISZLVETBILQQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.47
Rot. Bonds3

About [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate

[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate (PubChem CID 91550649) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate
PubChem CID91550649
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate
SMILESCC(=O)Oc1cc(=O)oc(O)c1CC(C)C
InChIInChI=1S/C11H14O5/c1-6(2)4-8-9(15-7(3)12)5-10(13)16-11(8)14/h5-6,14H,4H2,1-3H3
InChIKeyFHISZLVETBILQQ-UHFFFAOYSA-N
XLogP1.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-5-methyl-6-pentan-2-ylpyran-2-one
CID 54738021
Placidene E
CID 11183425
Fistupyrone
CID 54684510
Nocardiopyrone A
CID 71522041
4-Hydroxymucidone
CID 132521547
Prolipyrone A
CID 139587279
Conexipyrone B
CID 146682345
4-methoxy-5-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
CID 163006550
4-Hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one
CID 163109564
3-Ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one
CID 163111160
6-butyl-4-hydroxy-5-methyl-2H-pyran-2-one
CID 177896824
6-[(E)-hept-5-en-2-yl]-4-hydroxypyran-2-one
CID 54708697

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate?
The IUPAC name of [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate (CID 91550649) is [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate?
The canonical SMILES for [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate is CC(=O)Oc1cc(=O)oc(O)c1CC(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate?
The InChIKey is FHISZLVETBILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(2)4-8-9(15-7(3)12)5-10(13)16-11(8)14/h5-6,14H,4H2,1-3H3.
What are the key properties of [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate?
[2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylpropyl)-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 91550649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).