5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H14O8 — CID 90700356

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C13H14O8/c1-12(2)18-8(14)6(9(15)19-12)5-7-10(16)20-13(3,4)21-11(7)17/h5-6H,1-4H3
InChIKeyRWJISUASECEJGI-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.20
Rot. Bonds1

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 90700356) has the molecular formula C13H14O8 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID90700356
Molecular FormulaC13H14O8
Molecular Weight298.25 g/mol
Exact Mass298.07
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C13H14O8/c1-12(2)18-8(14)6(9(15)19-12)5-7-10(16)20-13(3,4)21-11(7)17/h5-6H,1-4H3
InChIKeyRWJISUASECEJGI-UHFFFAOYSA-N
XLogP0.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 90700356) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CC2C(=O)OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RWJISUASECEJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O8/c1-12(2)18-8(14)6(9(15)19-12)5-7-10(16)20-13(3,4)21-11(7)17/h5-6H,1-4H3.
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 298.25 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 90700356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).