4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane

C22H33BO4 — CID 113252337

IUPAC4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC3CCOC4(CCCCC4)C3)c2)OC1(C)C
InChIInChI=1S/C22H33BO4/c1-20(2)21(3,4)27-23(26-20)17-9-8-10-18(15-17)25-19-11-14-24-22(16-19)12-6-5-7-13-22/h8-10,15,19H,5-7,11-14,16H2,1-4H3
InChIKeyUNBNULBNLUBWFV-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.25
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 113252337) has the molecular formula C22H33BO4 and a molecular weight of 372.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
PubChem CID113252337
Molecular FormulaC22H33BO4
Molecular Weight372.31 g/mol
Exact Mass372.25
IUPAC Name4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(OC3CCOC4(CCCCC4)C3)c2)OC1(C)C
InChIInChI=1S/C22H33BO4/c1-20(2)21(3,4)27-23(26-20)17-9-8-10-18(15-17)25-19-11-14-24-22(16-19)12-6-5-7-13-22/h8-10,15,19H,5-7,11-14,16H2,1-4H3
InChIKeyUNBNULBNLUBWFV-UHFFFAOYSA-N
XLogP4.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
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 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane (CID 113252337) is 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(OC3CCOC4(CCCCC4)C3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is UNBNULBNLUBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BO4/c1-20(2)21(3,4)27-23(26-20)17-9-8-10-18(15-17)25-19-11-14-24-22(16-19)12-6-5-7-13-22/h8-10,15,19H,5-7,11-14,16H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 372.31 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 113252337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).