(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione

C13H10O6 — CID 54703380

IUPAC(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)/C(=C\c2c(O)cc(C)oc2=O)C(=O)O1
InChIInChI=1S/C13H10O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-5,14H,1-2H3/b9-5+
InChIKeyQHLWRNKASNGIQQ-WEVVVXLNSA-N
MW262.22 g/mol
LogP1.07
Rot. Bonds1

About (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione

(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione (PubChem CID 54703380) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione
PubChem CID54703380
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)/C(=C\c2c(O)cc(C)oc2=O)C(=O)O1
InChIInChI=1S/C13H10O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-5,14H,1-2H3/b9-5+
InChIKeyQHLWRNKASNGIQQ-WEVVVXLNSA-N
XLogP1.07
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione?
The IUPAC name of (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione (CID 54703380) is (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione?
The canonical SMILES for (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione is CC1=CC(=O)/C(=C\c2c(O)cc(C)oc2=O)C(=O)O1.
What is the InChIKey of (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione?
The InChIKey is QHLWRNKASNGIQQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H10O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-5,14H,1-2H3/b9-5+.
What are the key properties of (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione?
(3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione has a molecular weight of 262.22 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-6-methylpyran-2,4-dione is sourced from PubChem (CID 54703380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).