4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane

C16H25BO2 — CID 54597883

IUPAC4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
SMILESCC[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H25BO2/c1-6-13(14-10-8-7-9-11-14)12-17-18-15(2,3)16(4,5)19-17/h7-11,13H,6,12H2,1-5H3/t13-/m0/s1
InChIKeyHEESIPRQRGGGRK-ZDUSSCGKSA-N
MW260.19 g/mol
LogP4.27
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane (PubChem CID 54597883) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
PubChem CID54597883
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
SMILESCC[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H25BO2/c1-6-13(14-10-8-7-9-11-14)12-17-18-15(2,3)16(4,5)19-17/h7-11,13H,6,12H2,1-5H3/t13-/m0/s1
InChIKeyHEESIPRQRGGGRK-ZDUSSCGKSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane (CID 54597883) is 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane is CC[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane?
The InChIKey is HEESIPRQRGGGRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25BO2/c1-6-13(14-10-8-7-9-11-14)12-17-18-15(2,3)16(4,5)19-17/h7-11,13H,6,12H2,1-5H3/t13-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 54597883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).