4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione

C12H8O5 — CID 135036758

IUPAC4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCc1cc(O)c(C2=CC(=O)C(=O)C=C2)c(=O)o1
InChIInChI=1S/C12H8O5/c1-6-4-10(15)11(12(16)17-6)7-2-3-8(13)9(14)5-7/h2-5,15H,1H3
InChIKeyYFFAFCVFGXWKDK-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.75
Rot. Bonds1

About 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione

4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 135036758) has the molecular formula C12H8O5 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID135036758
Molecular FormulaC12H8O5
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCc1cc(O)c(C2=CC(=O)C(=O)C=C2)c(=O)o1
InChIInChI=1S/C12H8O5/c1-6-4-10(15)11(12(16)17-6)7-2-3-8(13)9(14)5-7/h2-5,15H,1H3
InChIKeyYFFAFCVFGXWKDK-UHFFFAOYSA-N
XLogP0.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Methyl 7-deshydroxypyrogallin-4-carboxylate
CID 5098884
Pyrenocine A
CID 6312351
Tetraacetic acid lactone
CID 54688211
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
3-Ethyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54695810
2H,5H-Pyrano[4,3-b]pyran-2,5-dione, 4,7-dimethyl-
CID 136944
Bombardolide C
CID 10330245
6-(Butan-2-yl)-4-hydroxy-3-methyl-2H-pyran-2-one
CID 54692159
6-Ethyl-4-hydroxy-3-propylpyran-2-one
CID 137654188
Herbarin A
CID 11042715

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione (CID 135036758) is 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione is Cc1cc(O)c(C2=CC(=O)C(=O)C=C2)c(=O)o1.
What is the InChIKey of 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is YFFAFCVFGXWKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O5/c1-6-4-10(15)11(12(16)17-6)7-2-3-8(13)9(14)5-7/h2-5,15H,1H3.
What are the key properties of 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione?
4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 232.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-6-methyl-2-oxopyran-3-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 135036758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).