lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate

C32H28BLiO12 — CID 141072563

IUPAClithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate
SMILESO=C(OB(OC(=O)C(O)c1ccccc1)OC(=O)C(O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(O)c1ccccc1.[Li+]
InChIInChI=1S/C24H21BO9.C8H8O3.Li/c26-19(16-10-4-1-5-11-16)22(29)32-25(33-23(30)20(27)17-12-6-2-7-13-17)34-24(31)21(28)18-14-8-3-9-15-18;9-7(8(10)11)6-4-2-1-3-5-6;/h1-15,19-21,26-28H;1-5,7,9H,(H,10,11);/q;;+1/p-1
InChIKeyQKNXUQYIXUWVOX-UHFFFAOYSA-M
MW622.32 g/mol
LogP-1.72
Rot. Bonds11

About lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate

lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate (PubChem CID 141072563) has the molecular formula C32H28BLiO12 and a molecular weight of 622.32 g/mol. Its IUPAC name is lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namelithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate
PubChem CID141072563
Molecular FormulaC32H28BLiO12
Molecular Weight622.32 g/mol
Exact Mass622.18
IUPAC Namelithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate
SMILESO=C(OB(OC(=O)C(O)c1ccccc1)OC(=O)C(O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(O)c1ccccc1.[Li+]
InChIInChI=1S/C24H21BO9.C8H8O3.Li/c26-19(16-10-4-1-5-11-16)22(29)32-25(33-23(30)20(27)17-12-6-2-7-13-17)34-24(31)21(28)18-14-8-3-9-15-18;9-7(8(10)11)6-4-2-1-3-5-6;/h1-15,19-21,26-28H;1-5,7,9H,(H,10,11);/q;;+1/p-1
InChIKeyQKNXUQYIXUWVOX-UHFFFAOYSA-M
XLogP-1.72
TPSA199.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.32
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
chloranium 2,2-diphenylacetate
CID 162326731
nitro (2R)-2-hydroxy-2-phenylacetate
CID 174469907
bis[[(2R)-2-hydroxy-2-phenylacetyl]oxy]gallanyl 2-hydroxy-2-phenylacetate
CID 140596039
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
chloromethyl 2-hydroxy-2-phenylacetate
CID 123324758
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
(2R)-2-hydroxy-2-phenylacetate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 10925171
3-amino-2-hydroxy-3-phenylpropanoate
CID 22033560
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996

Frequently Asked Questions

What is the IUPAC name of lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate?
The IUPAC name of lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate (CID 141072563) is lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate.
What is the SMILES notation for lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate?
The canonical SMILES for lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate is O=C(OB(OC(=O)C(O)c1ccccc1)OC(=O)C(O)c1ccccc1)C(O)c1ccccc1.O=C([O-])C(O)c1ccccc1.[Li+].
What is the InChIKey of lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate?
The InChIKey is QKNXUQYIXUWVOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21BO9.C8H8O3.Li/c26-19(16-10-4-1-5-11-16)22(29)32-25(33-23(30)20(27)17-12-6-2-7-13-17)34-24(31)21(28)18-14-8-3-9-15-18;9-7(8(10)11)6-4-2-1-3-5-6;/h1-15,19-21,26-28H;1-5,7,9H,(H,10,11);/q;;+1/p-1.
What are the key properties of lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate?
lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate has a molecular weight of 622.32 g/mol, XLogP of -1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis[(2-hydroxy-2-phenylacetyl)oxy]boranyl 2-hydroxy-2-phenylacetate;2-hydroxy-2-phenylacetate is sourced from PubChem (CID 141072563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).