methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate

C14H10O8 — CID 136852819

IUPACmethyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O
InChIInChI=1S/C14H10O8/c1-6(15)7-3-4-10(21-12(7)17)8-5-9(11(16)20-2)14(19)22-13(8)18/h3-5,19H,1-2H3
InChIKeyRACYWQWNQRSUCG-UHFFFAOYSA-N
MW306.23 g/mol
LogP0.95
Rot. Bonds3

About methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate

methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate (PubChem CID 136852819) has the molecular formula C14H10O8 and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
PubChem CID136852819
Molecular FormulaC14H10O8
Molecular Weight306.23 g/mol
Exact Mass306.04
IUPAC Namemethyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O
InChIInChI=1S/C14H10O8/c1-6(15)7-3-4-10(21-12(7)17)8-5-9(11(16)20-2)14(19)22-13(8)18/h3-5,19H,1-2H3
InChIKeyRACYWQWNQRSUCG-UHFFFAOYSA-N
XLogP0.95
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-Hydroxy-6-methyl-2-oxopyran-3-yl)methylene]-6-methylpyran-2,4-dione
CID 54703380
3-Acetyl-4,6-diethoxypyran-2-one
CID 85609280
Methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
CID 135745737
InChI=1/C9H10O4/c1-5-4-7(12-3)13-9(11)8(5)6(2)10/h4H,1-3H
CID 12742399
5-Acetyl-3-(5-acetyl-6-oxopyran-2-yl)-6-hydroxypyran-2-one
CID 136852814
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
5-[(2E,4E,6E)-7-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650824
5-[3-(4-Hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57549084
5-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 57553725
5-[5-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553759
5-[7-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59043308

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate (CID 136852819) is methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate is COC(=O)c1cc(-c2ccc(C(C)=O)c(=O)o2)c(=O)oc1O.
What is the InChIKey of methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate?
The InChIKey is RACYWQWNQRSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O8/c1-6(15)7-3-4-10(21-12(7)17)8-5-9(11(16)20-2)14(19)22-13(8)18/h3-5,19H,1-2H3.
What are the key properties of methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate?
methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate has a molecular weight of 306.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate is sourced from PubChem (CID 136852819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).