3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol

C17H30BNO4 — CID 90671033

IUPAC3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1
InChIInChI=1S/C17H30BNO4/c1-14(2,20)16(5,6)22-18(13-9-11-19-12-10-13)23-17(7,8)15(3,4)21/h9-12,20-21H,1-8H3
InChIKeyHOMKTAUMEXHKLG-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.91
Rot. Bonds7

About 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671033) has the molecular formula C17H30BNO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671033
Molecular FormulaC17H30BNO4
Molecular Weight323.24 g/mol
Exact Mass323.23
IUPAC Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1
InChIInChI=1S/C17H30BNO4/c1-14(2,20)16(5,6)22-18(13-9-11-19-12-10-13)23-17(7,8)15(3,4)21/h9-12,20-21H,1-8H3
InChIKeyHOMKTAUMEXHKLG-UHFFFAOYSA-N
XLogP1.91
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671033) is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1.
What is the InChIKey of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is HOMKTAUMEXHKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO4/c1-14(2,20)16(5,6)22-18(13-9-11-19-12-10-13)23-17(7,8)15(3,4)21/h9-12,20-21H,1-8H3.
What are the key properties of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 323.24 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-pyridin-4-ylboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).