4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane

C17H25BO3 — CID 67960766

IUPAC4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CCCCO3)cc2)OC1(C)C
InChIInChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)14-10-8-13(9-11-14)15-7-5-6-12-19-15/h8-11,15H,5-7,12H2,1-4H3
InChIKeyCOOKAANVBSLXEY-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.23
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 67960766) has the molecular formula C17H25BO3 and a molecular weight of 288.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID67960766
Molecular FormulaC17H25BO3
Molecular Weight288.20 g/mol
Exact Mass288.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CCCCO3)cc2)OC1(C)C
InChIInChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)14-10-8-13(9-11-14)15-7-5-6-12-19-15/h8-11,15H,5-7,12H2,1-4H3
InChIKeyCOOKAANVBSLXEY-UHFFFAOYSA-N
XLogP3.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-phenylethyl) ether
CID 62342
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2,2-Diphenyltetrahydrofuran
CID 70175
Ethyl trityl ether
CID 294563
2H-Pyran, 3,6-dihydro-4-methyl-2-phenyl-
CID 108443
2H-Pyran, tetrahydro-4-methylene-2-phenyl-
CID 108444
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-
CID 121777
2,3-Diphenyl-1,4-dioxane
CID 271103

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 67960766) is 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3CCCCO3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is COOKAANVBSLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)14-10-8-13(9-11-14)15-7-5-6-12-19-15/h8-11,15H,5-7,12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 288.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(oxan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 67960766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).