4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane

C12H21BO3 — CID 155978457

IUPAC4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@]23CCOC[C@@H]2C3)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)12-5-6-14-8-9(12)7-12/h9H,5-8H2,1-4H3/t9-,12+/m0/s1
InChIKeyXBEKGAUQXFJQQX-JOYOIKCWSA-N
MW224.11 g/mol
LogP2.26
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane (PubChem CID 155978457) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane
PubChem CID155978457
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@@]23CCOC[C@@H]2C3)OC1(C)C
InChIInChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)12-5-6-14-8-9(12)7-12/h9H,5-8H2,1-4H3/t9-,12+/m0/s1
InChIKeyXBEKGAUQXFJQQX-JOYOIKCWSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane (CID 155978457) is 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane is CC1(C)OB([C@@]23CCOC[C@@H]2C3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane?
The InChIKey is XBEKGAUQXFJQQX-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H21BO3/c1-10(2)11(3,4)16-13(15-10)12-5-6-14-8-9(12)7-12/h9H,5-8H2,1-4H3/t9-,12+/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane has a molecular weight of 224.11 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-[(1R,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 155978457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).