3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol

C15H21BO4 — CID 58382247

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol
SMILESCC1(C)OB(c2ccc(C3(O)COC3)cc2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-13(2)14(3,4)20-16(19-13)12-7-5-11(6-8-12)15(17)9-18-10-15/h5-8,17H,9-10H2,1-4H3
InChIKeyDKLACGQNXNKKHE-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.20
Rot. Bonds2

About 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol (PubChem CID 58382247) has the molecular formula C15H21BO4 and a molecular weight of 276.14 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol
PubChem CID58382247
Molecular FormulaC15H21BO4
Molecular Weight276.14 g/mol
Exact Mass276.15
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol
SMILESCC1(C)OB(c2ccc(C3(O)COC3)cc2)OC1(C)C
InChIInChI=1S/C15H21BO4/c1-13(2)14(3,4)20-16(19-13)12-7-5-11(6-8-12)15(17)9-18-10-15/h5-8,17H,9-10H2,1-4H3
InChIKeyDKLACGQNXNKKHE-UHFFFAOYSA-N
XLogP1.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol (CID 58382247) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol is CC1(C)OB(c2ccc(C3(O)COC3)cc2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol?
The InChIKey is DKLACGQNXNKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4/c1-13(2)14(3,4)20-16(19-13)12-7-5-11(6-8-12)15(17)9-18-10-15/h5-8,17H,9-10H2,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol has a molecular weight of 276.14 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-ol is sourced from PubChem (CID 58382247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).