(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one

C7H8Br2O4 — CID 122463324

IUPAC(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC(=O)C(Br)(Br)/C(=C\O)O1
InChIInChI=1S/C7H8Br2O4/c1-6(2)12-4(3-10)7(8,9)5(11)13-6/h3,10H,1-2H3/b4-3+
InChIKeyIROHKAPQKDYMES-ONEGZZNKSA-N
MW315.95 g/mol
LogP2.18
Rot. Bonds

About (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one

(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one (PubChem CID 122463324) has the molecular formula C7H8Br2O4 and a molecular weight of 315.95 g/mol. Its IUPAC name is (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one
PubChem CID122463324
Molecular FormulaC7H8Br2O4
Molecular Weight315.95 g/mol
Exact Mass313.88
IUPAC Name(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC(=O)C(Br)(Br)/C(=C\O)O1
InChIInChI=1S/C7H8Br2O4/c1-6(2)12-4(3-10)7(8,9)5(11)13-6/h3,10H,1-2H3/b4-3+
InChIKeyIROHKAPQKDYMES-ONEGZZNKSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.95
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
CID 166696428
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
CID 11367066
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
CID 538939
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 53342367
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621
5-[(4-bromothiophen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2805257
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751156

Frequently Asked Questions

What is the IUPAC name of (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one?
The IUPAC name of (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one (CID 122463324) is (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one.
What is the SMILES notation for (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one?
The canonical SMILES for (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one is CC1(C)OC(=O)C(Br)(Br)/C(=C\O)O1.
What is the InChIKey of (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one?
The InChIKey is IROHKAPQKDYMES-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8Br2O4/c1-6(2)12-4(3-10)7(8,9)5(11)13-6/h3,10H,1-2H3/b4-3+.
What are the key properties of (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one?
(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one has a molecular weight of 315.95 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 122463324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).