[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid

C24H45B3O9 — CID 56844543

IUPAC[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(B(O)O)cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C24H45B3O9/c1-19(2,28)22(7,8)34-26(33)17-13-16(25(31)32)14-18(15-17)27(35-23(9,10)20(3,4)29)36-24(11,12)21(5,6)30/h13-15,28-33H,1-12H3
InChIKeyGRBFRPKERJMJRZ-UHFFFAOYSA-N
MW510.05 g/mol
LogP-0.55
Rot. Bonds12

About [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid

[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid (PubChem CID 56844543) has the molecular formula C24H45B3O9 and a molecular weight of 510.05 g/mol. Its IUPAC name is [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
PubChem CID56844543
Molecular FormulaC24H45B3O9
Molecular Weight510.05 g/mol
Exact Mass510.33
IUPAC Name[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(B(O)O)cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C24H45B3O9/c1-19(2,28)22(7,8)34-26(33)17-13-16(25(31)32)14-18(15-17)27(35-23(9,10)20(3,4)29)36-24(11,12)21(5,6)30/h13-15,28-33H,1-12H3
InChIKeyGRBFRPKERJMJRZ-UHFFFAOYSA-N
XLogP-0.55
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.05
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The IUPAC name of [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid (CID 56844543) is [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid.
What is the SMILES notation for [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The canonical SMILES for [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid is CC(C)(O)C(C)(C)OB(O)c1cc(B(O)O)cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The InChIKey is GRBFRPKERJMJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45B3O9/c1-19(2,28)22(7,8)34-26(33)17-13-16(25(31)32)14-18(15-17)27(35-23(9,10)20(3,4)29)36-24(11,12)21(5,6)30/h13-15,28-33H,1-12H3.
What are the key properties of [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid has a molecular weight of 510.05 g/mol, XLogP of -0.55, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid is sourced from PubChem (CID 56844543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).