(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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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid
CID 56844576
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
CID 56844742
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
CID 75492707
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87381434
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-7-yl)borinic acid
CID 154809976
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid
CID 75492690
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
CID 67067513
methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
CID 586512
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090

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).