(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane

C15H21BrO3 — CID 45113682

IUPAC(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane
SMILESBrCCO[C@@H]1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C15H21BrO3/c16-9-10-18-15-8-4-7-14(19-15)12-17-11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m0/s1
InChIKeyHEZWRKLWOFDICH-GJZGRUSLSA-N
MW329.23 g/mol
LogP3.51
Rot. Bonds7

About (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane

(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 45113682) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID45113682
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane
SMILESBrCCO[C@@H]1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C15H21BrO3/c16-9-10-18-15-8-4-7-14(19-15)12-17-11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m0/s1
InChIKeyHEZWRKLWOFDICH-GJZGRUSLSA-N
XLogP3.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 74402872
3-[5-(phenylmethoxymethyl)oxolan-2-yl]oxypropan-1-amine
CID 169187651
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658
2-(fluoromethyl)-6-phenylmethoxyoxane
CID 101184720
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905
2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
CID 155043251
(2R,6S)-2-[(1E,3E)-penta-1,3-dienyl]-6-(phenylmethoxymethyl)oxane
CID 102315294
trimethyl-[[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]silane
CID 100983477
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
CID 70623575
ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine
CID 165141094
2-methyl-6-phenylmethoxyoxane
CID 85344658

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane (CID 45113682) is (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane is BrCCO[C@@H]1CCC[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HEZWRKLWOFDICH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21BrO3/c16-9-10-18-15-8-4-7-14(19-15)12-17-11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m0/s1.
What are the key properties of (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 329.23 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(2-bromoethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 45113682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).