2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid

C18H25BO6 — CID 175510479

IUPAC2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(-c2ccccc2O)cc1
InChIInChI=1S/C12H11BO4.C6H14O2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17-13(15)16;1-5(2,7)6(3,4)8/h1-8,14-16H;7-8H,1-4H3
InChIKeyJVOAIHPSZOZSSJ-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.94
Rot. Bonds4

About 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid

2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid (PubChem CID 175510479) has the molecular formula C18H25BO6 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid
PubChem CID175510479
Molecular FormulaC18H25BO6
Molecular Weight348.20 g/mol
Exact Mass348.17
IUPAC Name2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(-c2ccccc2O)cc1
InChIInChI=1S/C12H11BO4.C6H14O2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17-13(15)16;1-5(2,7)6(3,4)8/h1-8,14-16H;7-8H,1-4H3
InChIKeyJVOAIHPSZOZSSJ-UHFFFAOYSA-N
XLogP1.94
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid (CID 175510479) is 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid is CC(C)(O)C(C)(C)O.OB(O)Oc1ccc(-c2ccccc2O)cc1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid?
The InChIKey is JVOAIHPSZOZSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO4.C6H14O2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)17-13(15)16;1-5(2,7)6(3,4)8/h1-8,14-16H;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid?
2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid has a molecular weight of 348.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid is sourced from PubChem (CID 175510479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).