[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid

C14H15BO7 — CID 168599060

IUPAC[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15BO7/c1-14(2)21-12(16)10(13(17)22-14)7-8-6-9(15(18)19)4-5-11(8)20-3/h4-7,18-19H,1-3H3
InChIKeyQDNWVCJPXHMJMC-UHFFFAOYSA-N
MW306.08 g/mol
LogP-0.41
Rot. Bonds3

About [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 168599060) has the molecular formula C14H15BO7 and a molecular weight of 306.08 g/mol. Its IUPAC name is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
PubChem CID168599060
Molecular FormulaC14H15BO7
Molecular Weight306.08 g/mol
Exact Mass306.09
IUPAC Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15BO7/c1-14(2)21-12(16)10(13(17)22-14)7-8-6-9(15(18)19)4-5-11(8)20-3/h4-7,18-19H,1-3H3
InChIKeyQDNWVCJPXHMJMC-UHFFFAOYSA-N
XLogP-0.41
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid with MolForge

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Related Compounds

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
CID 168599872
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168597747
5-[(3,5-dimethoxynaphthalen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599232
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-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
CID 168598545
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600062
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid (CID 168599060) is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is QDNWVCJPXHMJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO7/c1-14(2)21-12(16)10(13(17)22-14)7-8-6-9(15(18)19)4-5-11(8)20-3/h4-7,18-19H,1-3H3.
What are the key properties of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid?
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 306.08 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 168599060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).