3,5-diacetyl-4-hydroxy-6-methylpyran-2-one

C10H10O5 — CID 54703193

IUPAC3,5-diacetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(C)oc(=O)c(C(C)=O)c1O
InChIInChI=1S/C10H10O5/c1-4(11)7-6(3)15-10(14)8(5(2)12)9(7)13/h13H,1-3H3
InChIKeyBHLOVXXHCZMIAI-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.06
Rot. Bonds2

About 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one

3,5-diacetyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54703193) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3,5-diacetyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54703193
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3,5-diacetyl-4-hydroxy-6-methylpyran-2-one
SMILESCC(=O)c1c(C)oc(=O)c(C(C)=O)c1O
InChIInChI=1S/C10H10O5/c1-4(11)7-6(3)15-10(14)8(5(2)12)9(7)13/h13H,1-3H3
InChIKeyBHLOVXXHCZMIAI-UHFFFAOYSA-N
XLogP1.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one (CID 54703193) is 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one is CC(=O)c1c(C)oc(=O)c(C(C)=O)c1O.
What is the InChIKey of 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is BHLOVXXHCZMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-4(11)7-6(3)15-10(14)8(5(2)12)9(7)13/h13H,1-3H3.
What are the key properties of 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one?
3,5-diacetyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 210.18 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54703193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).