(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane

C17H25BrO2 — CID 129382393

IUPAC(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
SMILESC[C@@](CCCBr)(CO[C@@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C17H25BrO2/c1-17(11-7-12-18,15-8-3-2-4-9-15)14-20-16-10-5-6-13-19-16/h2-4,8-9,16H,5-7,10-14H2,1H3/t16-,17-/m1/s1
InChIKeyIDXGBCASRGTQEX-IAGOWNOFSA-N
MW341.29 g/mol
LogP4.66
Rot. Bonds7

About (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane

(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane (PubChem CID 129382393) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane.

Molecular Properties

Compound Name(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
PubChem CID129382393
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
SMILESC[C@@](CCCBr)(CO[C@@H]1CCCCO1)c1ccccc1
InChIInChI=1S/C17H25BrO2/c1-17(11-7-12-18,15-8-3-2-4-9-15)14-20-16-10-5-6-13-19-16/h2-4,8-9,16H,5-7,10-14H2,1H3/t16-,17-/m1/s1
InChIKeyIDXGBCASRGTQEX-IAGOWNOFSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
CID 129363836
2-(3-trityloxypropoxy)oxane
CID 101461782
2-(12-bromododecoxy)oxane
CID 11078592
2-(2,2-dimethylhexoxy)oxane;ethane
CID 142212056
zinc 2-(3-bromopropoxy)oxane
CID 175895645
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
2-(2-phenoxyethoxy)oxane
CID 11736193
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane?
The IUPAC name of (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane (CID 129382393) is (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane.
What is the SMILES notation for (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane?
The canonical SMILES for (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane is C[C@@](CCCBr)(CO[C@@H]1CCCCO1)c1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane?
The InChIKey is IDXGBCASRGTQEX-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-17(11-7-12-18,15-8-3-2-4-9-15)14-20-16-10-5-6-13-19-16/h2-4,8-9,16H,5-7,10-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane?
(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane has a molecular weight of 341.29 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane is sourced from PubChem (CID 129382393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).