5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13BrO6 — CID 168599536

IUPAC5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)cc1Br
InChIInChI=1S/C14H13BrO6/c1-14(2)20-12(17)8(13(18)21-14)4-7-5-11(19-3)9(15)6-10(7)16/h4-6,16H,1-3H3
InChIKeyZIUKXOQMYIWJLO-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.38
Rot. Bonds2

About 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599536) has the molecular formula C14H13BrO6 and a molecular weight of 357.16 g/mol. Its IUPAC name is 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599536
Molecular FormulaC14H13BrO6
Molecular Weight357.16 g/mol
Exact Mass355.99
IUPAC Name5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)cc1Br
InChIInChI=1S/C14H13BrO6/c1-14(2)20-12(17)8(13(18)21-14)4-7-5-11(19-3)9(15)6-10(7)16/h4-6,16H,1-3H3
InChIKeyZIUKXOQMYIWJLO-UHFFFAOYSA-N
XLogP2.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598901
5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597771
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599031

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599536) is 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)cc1Br.
What is the InChIKey of 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZIUKXOQMYIWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO6/c1-14(2)20-12(17)8(13(18)21-14)4-7-5-11(19-3)9(15)6-10(7)16/h4-6,16H,1-3H3.
What are the key properties of 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 357.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).