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

C11H21BO3 — CID 99773609

IUPAC4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2CCCOC2)OC1(C)C
InChIInChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyXSXAADPZJBSVSG-VIFPVBQESA-N
MW212.10 g/mol
LogP2.26
Rot. Bonds1

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

4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane (PubChem CID 99773609) has the molecular formula C11H21BO3 and a molecular weight of 212.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane
PubChem CID99773609
Molecular FormulaC11H21BO3
Molecular Weight212.10 g/mol
Exact Mass212.16
IUPAC Name4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2CCCOC2)OC1(C)C
InChIInChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyXSXAADPZJBSVSG-VIFPVBQESA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 52.26
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

2-[2-(Tert-butoxy)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101365439
4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-[(oxan-4-yl)methyl]-1,3,2-dioxaborolane
CID 145926783
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
2-(3-Ethoxypropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319033
4,4,5,5-Tetramethyl-2-(4-methyloxan-4-yl)-1,3,2-dioxaborolane
CID 125508223
2-(1,4-Dioxan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130067615
4,4,5,5-Tetramethyl-2-{6-oxaspiro[2.5]octan-1-yl}-1,3,2-dioxaborolane
CID 132351263
rac-4,4,5,5-tetramethyl-2-[(1R,5S,6R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane
CID 146082256
4,4,5,5-Tetramethyl-2-((oxan-3-yl)methyl)-1,3,2-dioxaborolane
CID 121230145
2-(1-(2-Methoxyethyl)cyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133662414
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane (CID 99773609) is 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane is CC1(C)OB([C@H]2CCCOC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane?
The InChIKey is XSXAADPZJBSVSG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane has a molecular weight of 212.10 g/mol, XLogP of 2.26, 1 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-[(3S)-oxan-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 99773609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).