5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one

C11H16O4 — CID 38357485

IUPAC5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one
SMILESCCC[C@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6,8,12H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyRFMLGGZXHGTKIG-QMMMGPOBSA-N
MW212.24 g/mol
LogP1.79
Rot. Bonds4

About 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one

5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one (PubChem CID 38357485) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one
PubChem CID38357485
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one
SMILESCCC[C@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6,8,12H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyRFMLGGZXHGTKIG-QMMMGPOBSA-N
XLogP1.79
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one (CID 38357485) is 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one is CCC[C@H](O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is RFMLGGZXHGTKIG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6,8,12H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one?
5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxybutyl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 38357485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).