(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane

C22H26F2O2 — CID 23237683

IUPAC(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane
SMILESFC1(F)COC[C@@H](CCOCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C22H26F2O2/c23-22(24)17-26-16-20(13-14-25-15-19-9-5-2-6-10-19)21(22)12-11-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m1/s1
InChIKeyMSZJRMAKMXHBME-NHCUHLMSSA-N
MW360.44 g/mol
LogP5.12
Rot. Bonds8

About (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane

(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane (PubChem CID 23237683) has the molecular formula C22H26F2O2 and a molecular weight of 360.44 g/mol. Its IUPAC name is (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane.

Molecular Properties

Compound Name(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane
PubChem CID23237683
Molecular FormulaC22H26F2O2
Molecular Weight360.44 g/mol
Exact Mass360.19
IUPAC Name(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane
SMILESFC1(F)COC[C@@H](CCOCc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C22H26F2O2/c23-22(24)17-26-16-20(13-14-25-15-19-9-5-2-6-10-19)21(22)12-11-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m1/s1
InChIKeyMSZJRMAKMXHBME-NHCUHLMSSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(2-phenylmethoxyethyl)oxane
CID 130537120
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
6-(2-phenylmethoxyethyl)-2-oxa-6-azaspiro[3.3]heptane
CID 170714850
2-[2-(2-phenylethoxy)ethyl]oxirane
CID 22768284
3-(3-phenylmethoxypropoxy)oxetane
CID 90348128
2-[(1S,3R)-3-(bromomethyl)-2,2-difluorocyclopropyl]ethylbenzene
CID 125475006
5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
CID 174752217
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
hydroxy-bis[(2-methylpropan-2-yl)oxy]-[(1R,2R)-2-(2-phenylmethoxyethyl)cyclopropyl]silane
CID 101497939
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane?
The IUPAC name of (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane (CID 23237683) is (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane.
What is the SMILES notation for (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane?
The canonical SMILES for (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane is FC1(F)COC[C@@H](CCOCc2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane?
The InChIKey is MSZJRMAKMXHBME-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26F2O2/c23-22(24)17-26-16-20(13-14-25-15-19-9-5-2-6-10-19)21(22)12-11-18-7-3-1-4-8-18/h1-10,20-21H,11-17H2/t20-,21-/m1/s1.
What are the key properties of (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane?
(4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane has a molecular weight of 360.44 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,3-difluoro-4-(2-phenylethyl)-5-(2-phenylmethoxyethyl)oxane is sourced from PubChem (CID 23237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).