3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H21BO4 — CID 56845035

IUPAC3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCCCO1
InChIInChI=1S/C11H21BO4/c1-10(2,13)11(3,4)16-12(14)9-7-5-6-8-15-9/h7,13-14H,5-6,8H2,1-4H3
InChIKeyDMPDGGRXSNCHIE-UHFFFAOYSA-N
MW228.10 g/mol
LogP1.27
Rot. Bonds4

About 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56845035) has the molecular formula C11H21BO4 and a molecular weight of 228.10 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56845035
Molecular FormulaC11H21BO4
Molecular Weight228.10 g/mol
Exact Mass228.15
IUPAC Name3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)C1=CCCCO1
InChIInChI=1S/C11H21BO4/c1-10(2,13)11(3,4)16-12(14)9-7-5-6-8-15-9/h7,13-14H,5-6,8H2,1-4H3
InChIKeyDMPDGGRXSNCHIE-UHFFFAOYSA-N
XLogP1.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56845035) is 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)C1=CCCCO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is DMPDGGRXSNCHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BO4/c1-10(2,13)11(3,4)16-12(14)9-7-5-6-8-15-9/h7,13-14H,5-6,8H2,1-4H3.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 228.10 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).