[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol

C20H26BNO5 — CID 153429821

About [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol

[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol (PubChem CID 153429821) has the molecular formula C20H26BNO5 and a molecular weight of 371.24 g/mol. Its IUPAC name is [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol
• PubChem CID: 153429821
• Molecular Formula: C20H26BNO5
• Molecular Weight: 371.24 g/mol
• Exact Mass: 371.19
• IUPAC Name: [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol
• SMILES: CC1(C)OB(c2cnc(OCc3ccc(CO)cc3)c(CO)c2)OC1(C)C
• InChI: InChI=1S/C20H26BNO5/c1-19(2)20(3,4)27-21(26-19)17-9-16(12-24)18(22-10-17)25-13-15-7-5-14(11-23)6-8-15/h5-10,23-24H,11-13H2,1-4H3
• InChIKey: FCZGLXFWROXGKU-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 81.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.24
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol?

The IUPAC name of [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol (CID 153429821) is [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol.

What is the SMILES notation for [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol?

The canonical SMILES for [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol is CC1(C)OB(c2cnc(OCc3ccc(CO)cc3)c(CO)c2)OC1(C)C.

What is the InChIKey of [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol?

The InChIKey is FCZGLXFWROXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO5/c1-19(2)20(3,4)27-21(26-19)17-9-16(12-24)18(22-10-17)25-13-15-7-5-14(11-23)6-8-15/h5-10,23-24H,11-13H2,1-4H3.

What are the key properties of [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol?

[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol has a molecular weight of 371.24 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol is sourced from PubChem (CID 153429821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).