(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid

C13H21BO6 — CID 154810192

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
SMILESCOC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)c(C)o1
InChIInChI=1S/C13H21BO6/c1-8-9(7-10(19-8)11(15)18-6)14(17)20-13(4,5)12(2,3)16/h7,16-17H,1-6H3
InChIKeyRAXLLSMUBSPNGQ-UHFFFAOYSA-N
MW284.12 g/mol
LogP0.63
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid (PubChem CID 154810192) has the molecular formula C13H21BO6 and a molecular weight of 284.12 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
PubChem CID154810192
Molecular FormulaC13H21BO6
Molecular Weight284.12 g/mol
Exact Mass284.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
SMILESCOC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)c(C)o1
InChIInChI=1S/C13H21BO6/c1-8-9(7-10(19-8)11(15)18-6)14(17)20-13(4,5)12(2,3)16/h7,16-17H,1-6H3
InChIKeyRAXLLSMUBSPNGQ-UHFFFAOYSA-N
XLogP0.63
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid (CID 154810192) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid is COC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)c(C)o1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid?
The InChIKey is RAXLLSMUBSPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO6/c1-8-9(7-10(19-8)11(15)18-6)14(17)20-13(4,5)12(2,3)16/h7,16-17H,1-6H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid has a molecular weight of 284.12 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 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-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid is sourced from PubChem (CID 154810192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).