5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one

C9H12O4 — CID 163093976

IUPAC5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1c([C@H](C)O)coc(=O)c1C
InChIInChI=1S/C9H12O4/c1-5-8(12-3)7(6(2)10)4-13-9(5)11/h4,6,10H,1-3H3/t6-/m0/s1
InChIKeyOEVFBTZWWJIAIJ-LURJTMIESA-N
MW184.19 g/mol
LogP1.01
Rot. Bonds2

About 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one

5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 163093976) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one
PubChem CID163093976
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1c([C@H](C)O)coc(=O)c1C
InChIInChI=1S/C9H12O4/c1-5-8(12-3)7(6(2)10)4-13-9(5)11/h4,6,10H,1-3H3/t6-/m0/s1
InChIKeyOEVFBTZWWJIAIJ-LURJTMIESA-N
XLogP1.01
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one (CID 163093976) is 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one is COc1c([C@H](C)O)coc(=O)c1C.
What is the InChIKey of 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is OEVFBTZWWJIAIJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12O4/c1-5-8(12-3)7(6(2)10)4-13-9(5)11/h4,6,10H,1-3H3/t6-/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one?
5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 184.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxyethyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 163093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).