[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid

C9H13BO5 — CID 54470355

IUPAC[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
SMILESCOc1cc(CO)cc(OC)c1B(O)O
InChIInChI=1S/C9H13BO5/c1-14-7-3-6(5-11)4-8(15-2)9(7)10(12)13/h3-4,11-13H,5H2,1-2H3
InChIKeyXHWYOFFQNUKCDB-UHFFFAOYSA-N
MW212.01 g/mol
LogP-1.12
Rot. Bonds4

About [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid

[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid (PubChem CID 54470355) has the molecular formula C9H13BO5 and a molecular weight of 212.01 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
PubChem CID54470355
Molecular FormulaC9H13BO5
Molecular Weight212.01 g/mol
Exact Mass212.09
IUPAC Name[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
SMILESCOc1cc(CO)cc(OC)c1B(O)O
InChIInChI=1S/C9H13BO5/c1-14-7-3-6(5-11)4-8(15-2)9(7)10(12)13/h3-4,11-13H,5H2,1-2H3
InChIKeyXHWYOFFQNUKCDB-UHFFFAOYSA-N
XLogP-1.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.01
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(ethoxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 10236170
[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 18667758
[5-(hydroxymethyl)-2-methoxyphenoxy]boronic acid
CID 142791148
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]methanol
CID 68686622
[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]methanol
CID 171014426
2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
CID 139407134
(3-methoxy-4-phosphanyloxyphenyl)methanol
CID 89023367
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
(4-amino-3-methoxy-5-nitrosophenyl)methanol
CID 163908630

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid?
The IUPAC name of [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid (CID 54470355) is [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid.
What is the SMILES notation for [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid?
The canonical SMILES for [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid is COc1cc(CO)cc(OC)c1B(O)O.
What is the InChIKey of [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid?
The InChIKey is XHWYOFFQNUKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO5/c1-14-7-3-6(5-11)4-8(15-2)9(7)10(12)13/h3-4,11-13H,5H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid?
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid has a molecular weight of 212.01 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid is sourced from PubChem (CID 54470355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).