(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one

C11H18O4 — CID 53305127

IUPAC(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C11H18O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8,10-12H,5-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyUEFKJSLDEOVFNL-MNOVXSKESA-N
MW214.26 g/mol
LogP0.89
Rot. Bonds5

About (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one

(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one (PubChem CID 53305127) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one
PubChem CID53305127
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C11H18O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8,10-12H,5-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyUEFKJSLDEOVFNL-MNOVXSKESA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one (CID 53305127) is (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one is CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one?
The InChIKey is UEFKJSLDEOVFNL-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O4/c1-8(2)5-6-14-11-4-3-9(13)10(7-12)15-11/h3-4,8,10-12H,5-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one?
(2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one has a molecular weight of 214.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(hydroxymethyl)-2-(3-methylbutoxy)-2H-pyran-5-one is sourced from PubChem (CID 53305127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).