2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one

C8H10O4 — CID 15237092

IUPAC2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
SMILESCC1OC1C1OC(O)C=CC1=O
InChIInChI=1S/C8H10O4/c1-4-7(11-4)8-5(9)2-3-6(10)12-8/h2-4,6-8,10H,1H3
InChIKeyMXXIQMNRJOHAGZ-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.38
Rot. Bonds1

About 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one

2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one (PubChem CID 15237092) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one.

Molecular Properties

Compound Name2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
PubChem CID15237092
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
SMILESCC1OC1C1OC(O)C=CC1=O
InChIInChI=1S/C8H10O4/c1-4-7(11-4)8-5(9)2-3-6(10)12-8/h2-4,6-8,10H,1H3
InChIKeyMXXIQMNRJOHAGZ-UHFFFAOYSA-N
XLogP-0.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one?
The IUPAC name of 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one (CID 15237092) is 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one.
What is the SMILES notation for 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one?
The canonical SMILES for 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one is CC1OC1C1OC(O)C=CC1=O.
What is the InChIKey of 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one?
The InChIKey is MXXIQMNRJOHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-7(11-4)8-5(9)2-3-6(10)12-8/h2-4,6-8,10H,1H3.
What are the key properties of 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one?
2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one has a molecular weight of 170.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one is sourced from PubChem (CID 15237092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).