5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one

C14H10O7 — CID 136852814

IUPAC5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one
SMILESCC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O
InChIInChI=1S/C14H10O7/c1-6(15)8-3-4-11(20-12(8)17)10-5-9(7(2)16)13(18)21-14(10)19/h3-5,18H,1-2H3
InChIKeyKBQJVHKKFIXPIV-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.37
Rot. Bonds3

About 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one

5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one (PubChem CID 136852814) has the molecular formula C14H10O7 and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one.

Molecular Properties

Compound Name5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one
PubChem CID136852814
Molecular FormulaC14H10O7
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Name5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one
SMILESCC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O
InChIInChI=1S/C14H10O7/c1-6(15)8-3-4-11(20-12(8)17)10-5-9(7(2)16)13(18)21-14(10)19/h3-5,18H,1-2H3
InChIKeyKBQJVHKKFIXPIV-UHFFFAOYSA-N
XLogP1.37
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
3,5-Diacetyl-2,6-dihydroxy-4h-pyran-4-one
CID 135465969
5-Acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 54726227
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,7-dimethyl-
CID 214454
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxo-2-butenyl)-
CID 135570617
3-[(4-Hydroxy-6-methyl-2-oxopyran-3-yl)methylene]-6-methylpyran-2,4-dione
CID 54703380
Methyl 5-acetyl-6-methyl-2-oxopyran-3-carboxylate
CID 10856735
4-(4-Hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione
CID 135036758
Methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
CID 136852819
5-[(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13954421
5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
3-Acetyl-6-ethyl-4-hydroxy-2-pyrone
CID 54708693

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one?
The IUPAC name of 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one (CID 136852814) is 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one.
What is the SMILES notation for 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one?
The canonical SMILES for 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one is CC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O.
What is the InChIKey of 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one?
The InChIKey is KBQJVHKKFIXPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7/c1-6(15)8-3-4-11(20-12(8)17)10-5-9(7(2)16)13(18)21-14(10)19/h3-5,18H,1-2H3.
What are the key properties of 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one?
5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one has a molecular weight of 290.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one is sourced from PubChem (CID 136852814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).