[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate

C22H26O3 — CID 101271158

IUPAC[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](CCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26O3/c1-16-21(24-17(2)23)15-20(14-13-18-9-5-3-6-10-18)25-22(16)19-11-7-4-8-12-19/h3-12,16,20-22H,13-15H2,1-2H3/t16-,20-,21+,22-/m1/s1
InChIKeyZZCMURTZUWEUTK-ZINXYGQCSA-N
MW338.45 g/mol
LogP4.72
Rot. Bonds5

About [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate

[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate (PubChem CID 101271158) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
PubChem CID101271158
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](CCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26O3/c1-16-21(24-17(2)23)15-20(14-13-18-9-5-3-6-10-18)25-22(16)19-11-7-4-8-12-19/h3-12,16,20-22H,13-15H2,1-2H3/t16-,20-,21+,22-/m1/s1
InChIKeyZZCMURTZUWEUTK-ZINXYGQCSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate with MolForge

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Related Compounds

[3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate
CID 15981544
[(2R,3R,4S)-2,3-dimethyl-1-(2-phenylethyl)piperidin-4-yl] acetate
CID 715185
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
CID 12618580
[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
CID 10903298
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate (CID 101271158) is [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](CCc2ccccc2)O[C@@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate?
The InChIKey is ZZCMURTZUWEUTK-ZINXYGQCSA-N. The full InChI is InChI=1S/C22H26O3/c1-16-21(24-17(2)23)15-20(14-13-18-9-5-3-6-10-18)25-22(16)19-11-7-4-8-12-19/h3-12,16,20-22H,13-15H2,1-2H3/t16-,20-,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate?
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate has a molecular weight of 338.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate is sourced from PubChem (CID 101271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).