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

C15H23BO5 — CID 56844576

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid
SMILESCOC(=O)c1cc(C)cc(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C15H23BO5/c1-10-7-11(13(17)20-6)9-12(8-10)16(19)21-15(4,5)14(2,3)18/h7-9,18-19H,1-6H3
InChIKeyDXWIVSXELODGKO-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.04
Rot. Bonds5

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid (PubChem CID 56844576) has the molecular formula C15H23BO5 and a molecular weight of 294.16 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid
PubChem CID56844576
Molecular FormulaC15H23BO5
Molecular Weight294.16 g/mol
Exact Mass294.16
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid
SMILESCOC(=O)c1cc(C)cc(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C15H23BO5/c1-10-7-11(13(17)20-6)9-12(8-10)16(19)21-15(4,5)14(2,3)18/h7-9,18-19H,1-6H3
InChIKeyDXWIVSXELODGKO-UHFFFAOYSA-N
XLogP1.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]-5-methylbenzoic acid
CID 56844595
(3-butoxy-5-methoxycarbonylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844584
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
CID 154810192
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
CID 56844742
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid
CID 75492690
methyl 3-formyl-5-methylbenzoate
CID 58369548
(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154809973

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid (CID 56844576) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid is COC(=O)c1cc(C)cc(B(O)OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid?
The InChIKey is DXWIVSXELODGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO5/c1-10-7-11(13(17)20-6)9-12(8-10)16(19)21-15(4,5)14(2,3)18/h7-9,18-19H,1-6H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid has a molecular weight of 294.16 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methoxycarbonyl-5-methylphenyl)borinic acid is sourced from PubChem (CID 56844576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).