4-hydroxy-3-methyl-6-phenacylpyran-2-one

C14H12O4 — CID 54733673

IUPAC4-hydroxy-3-methyl-6-phenacylpyran-2-one
SMILESCc1c(O)cc(CC(=O)c2ccccc2)oc1=O
InChIInChI=1S/C14H12O4/c1-9-12(15)7-11(18-14(9)17)8-13(16)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
InChIKeyKOTFPNOCGYLHOZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.08
Rot. Bonds3

About 4-hydroxy-3-methyl-6-phenacylpyran-2-one

4-hydroxy-3-methyl-6-phenacylpyran-2-one (PubChem CID 54733673) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-phenacylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-phenacylpyran-2-one
PubChem CID54733673
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-hydroxy-3-methyl-6-phenacylpyran-2-one
SMILESCc1c(O)cc(CC(=O)c2ccccc2)oc1=O
InChIInChI=1S/C14H12O4/c1-9-12(15)7-11(18-14(9)17)8-13(16)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
InChIKeyKOTFPNOCGYLHOZ-UHFFFAOYSA-N
XLogP2.08
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-phenacylpyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-phenacylpyran-2-one (CID 54733673) is 4-hydroxy-3-methyl-6-phenacylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-phenacylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-phenacylpyran-2-one is Cc1c(O)cc(CC(=O)c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-phenacylpyran-2-one?
The InChIKey is KOTFPNOCGYLHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-12(15)7-11(18-14(9)17)8-13(16)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-6-phenacylpyran-2-one?
4-hydroxy-3-methyl-6-phenacylpyran-2-one has a molecular weight of 244.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-phenacylpyran-2-one is sourced from PubChem (CID 54733673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).