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

C13H13BO7 — CID 168598473

IUPAC[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
SMILESCC1(C)OC(=O)C(=Cc2cc(B(O)O)ccc2O)C(=O)O1
InChIInChI=1S/C13H13BO7/c1-13(2)20-11(16)9(12(17)21-13)6-7-5-8(14(18)19)3-4-10(7)15/h3-6,15,18-19H,1-2H3
InChIKeyPXUJTSHDXUYSGH-UHFFFAOYSA-N
MW292.05 g/mol
LogP-0.71
Rot. Bonds2

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

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid (PubChem CID 168598473) has the molecular formula C13H13BO7 and a molecular weight of 292.05 g/mol. Its IUPAC name is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
PubChem CID168598473
Molecular FormulaC13H13BO7
Molecular Weight292.05 g/mol
Exact Mass292.08
IUPAC Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
SMILESCC1(C)OC(=O)C(=Cc2cc(B(O)O)ccc2O)C(=O)O1
InChIInChI=1S/C13H13BO7/c1-13(2)20-11(16)9(12(17)21-13)6-7-5-8(14(18)19)3-4-10(7)15/h3-6,15,18-19H,1-2H3
InChIKeyPXUJTSHDXUYSGH-UHFFFAOYSA-N
XLogP-0.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid?
The IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid (CID 168598473) is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid.
What is the SMILES notation for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid?
The canonical SMILES for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid is CC1(C)OC(=O)C(=Cc2cc(B(O)O)ccc2O)C(=O)O1.
What is the InChIKey of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid?
The InChIKey is PXUJTSHDXUYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO7/c1-13(2)20-11(16)9(12(17)21-13)6-7-5-8(14(18)19)3-4-10(7)15/h3-6,15,18-19H,1-2H3.
What are the key properties of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid?
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid has a molecular weight of 292.05 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 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-hydroxyphenyl]boronic acid is sourced from PubChem (CID 168598473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).