(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane

C11H21BrO — CID 166449052

IUPAC(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
SMILESCC(C)[C@@H]1CC(Br)C[C@H](C(C)C)O1
InChIInChI=1S/C11H21BrO/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h7-11H,5-6H2,1-4H3/t9?,10-,11+
InChIKeyTZULQDBYPLBOPF-FGWVZKOKSA-N
MW249.19 g/mol
LogP3.61
Rot. Bonds2

About (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane

(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane (PubChem CID 166449052) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane.

Molecular Properties

Compound Name(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
PubChem CID166449052
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
SMILESCC(C)[C@@H]1CC(Br)C[C@H](C(C)C)O1
InChIInChI=1S/C11H21BrO/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h7-11H,5-6H2,1-4H3/t9?,10-,11+
InChIKeyTZULQDBYPLBOPF-FGWVZKOKSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane?
The IUPAC name of (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane (CID 166449052) is (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane.
What is the SMILES notation for (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane?
The canonical SMILES for (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane is CC(C)[C@@H]1CC(Br)C[C@H](C(C)C)O1.
What is the InChIKey of (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane?
The InChIKey is TZULQDBYPLBOPF-FGWVZKOKSA-N. The full InChI is InChI=1S/C11H21BrO/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h7-11H,5-6H2,1-4H3/t9?,10-,11+.
What are the key properties of (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane?
(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane has a molecular weight of 249.19 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane is sourced from PubChem (CID 166449052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).