(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid

C24H36B2O6 — CID 155885675

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(-c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H36B2O6/c1-21(2,27)23(5,6)31-25(29)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26(30)32-24(7,8)22(3,4)28/h9-16,27-30H,1-8H3
InChIKeyFLWQSVWSEGLCRD-UHFFFAOYSA-N
MW442.17 g/mol
LogP1.86
Rot. Bonds9

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid (PubChem CID 155885675) has the molecular formula C24H36B2O6 and a molecular weight of 442.17 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
PubChem CID155885675
Molecular FormulaC24H36B2O6
Molecular Weight442.17 g/mol
Exact Mass442.27
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(-c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H36B2O6/c1-21(2,27)23(5,6)31-25(29)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26(30)32-24(7,8)22(3,4)28/h9-16,27-30H,1-8H3
InChIKeyFLWQSVWSEGLCRD-UHFFFAOYSA-N
XLogP1.86
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 51.86
H-Bond Donors ≤ 54
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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid (CID 155885675) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(-c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)cc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid?
The InChIKey is FLWQSVWSEGLCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36B2O6/c1-21(2,27)23(5,6)31-25(29)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26(30)32-24(7,8)22(3,4)28/h9-16,27-30H,1-8H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid has a molecular weight of 442.17 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid is sourced from PubChem (CID 155885675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).