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

C10H14O4 — CID 156581014

IUPAC6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C[C@H](C)O)c1C
InChIInChI=1S/C10H14O4/c1-6(11)4-9-7(2)8(13-3)5-10(12)14-9/h5-6,11H,4H2,1-3H3/t6-/m0/s1
InChIKeyLTTQGGXAIBRGAM-LURJTMIESA-N
MW198.22 g/mol
LogP0.88
Rot. Bonds3

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

6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 156581014) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one
PubChem CID156581014
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C[C@H](C)O)c1C
InChIInChI=1S/C10H14O4/c1-6(11)4-9-7(2)8(13-3)5-10(12)14-9/h5-6,11H,4H2,1-3H3/t6-/m0/s1
InChIKeyLTTQGGXAIBRGAM-LURJTMIESA-N
XLogP0.88
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one (CID 156581014) is 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(C[C@H](C)O)c1C.
What is the InChIKey of 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is LTTQGGXAIBRGAM-LURJTMIESA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)4-9-7(2)8(13-3)5-10(12)14-9/h5-6,11H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one?
6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxypropyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 156581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).