5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H14O5 — CID 23534373

IUPAC5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1=CC(=C2C(=O)OC(C)(C)OC2=O)C=C(C)O1
InChIInChI=1S/C13H14O5/c1-7-5-9(6-8(2)16-7)10-11(14)17-13(3,4)18-12(10)15/h5-6H,1-4H3
InChIKeyVXXNWFIRMUDYQE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.96
Rot. Bonds

About 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 23534373) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID23534373
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1=CC(=C2C(=O)OC(C)(C)OC2=O)C=C(C)O1
InChIInChI=1S/C13H14O5/c1-7-5-9(6-8(2)16-7)10-11(14)17-13(3,4)18-12(10)15/h5-6H,1-4H3
InChIKeyVXXNWFIRMUDYQE-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-methylpropylidene)-
CID 10899597
2,2-Dimethyl-5-propylidene-1,3-dioxane-4,6-dione
CID 12659536
3-Acetyl-4,6-diethoxypyran-2-one
CID 85609280
2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258
5-(2,6-Ditert-butyltelluropyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134867598
Coarctatin
CID 6453388
methyl 4-methyl-2-oxo-2H-pyran-6-acetate
CID 21149527
Diethyl 2-ethoxy-6-oxopyran-3,5-dicarboxylate
CID 283480
InChI=1/C9H10O4/c1-5-4-7(12-3)13-9(11)8(5)6(2)10/h4H,1-3H
CID 12742399
(8E)-8-Ethylidene-7,8-dihydro-4-methoxy-2H,5H-pyrano[4,3-B]pyran-2,5-dione
CID 101286271
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-Butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14245809

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 23534373) is 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1=CC(=C2C(=O)OC(C)(C)OC2=O)C=C(C)O1.
What is the InChIKey of 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VXXNWFIRMUDYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-5-9(6-8(2)16-7)10-11(14)17-13(3,4)18-12(10)15/h5-6H,1-4H3.
What are the key properties of 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 250.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylpyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).