[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate

C21H24O2Se — CID 12618585

IUPAC[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate
SMILESCC[C@@H]1[C@@H](OC(C)=O)C[C@@H](c2ccccc2)[Se][C@H]1c1ccccc1
InChIInChI=1S/C21H24O2Se/c1-3-18-19(23-15(2)22)14-20(16-10-6-4-7-11-16)24-21(18)17-12-8-5-9-13-17/h4-13,18-21H,3,14H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKeyNQXALOIQNOJHON-ANULTFPQSA-N
MW387.38 g/mol
LogP4.53
Rot. Bonds4

About [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate

[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate (PubChem CID 12618585) has the molecular formula C21H24O2Se and a molecular weight of 387.38 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate
PubChem CID12618585
Molecular FormulaC21H24O2Se
Molecular Weight387.38 g/mol
Exact Mass388.09
IUPAC Name[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate
SMILESCC[C@@H]1[C@@H](OC(C)=O)C[C@@H](c2ccccc2)[Se][C@H]1c1ccccc1
InChIInChI=1S/C21H24O2Se/c1-3-18-19(23-15(2)22)14-20(16-10-6-4-7-11-16)24-21(18)17-12-8-5-9-13-17/h4-13,18-21H,3,14H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKeyNQXALOIQNOJHON-ANULTFPQSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
CID 12618580
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 59748190
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205
(4-phenyl-2-adamantyl) acetate
CID 57238694
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate (CID 12618585) is [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate is CC[C@@H]1[C@@H](OC(C)=O)C[C@@H](c2ccccc2)[Se][C@H]1c1ccccc1.
What is the InChIKey of [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate?
The InChIKey is NQXALOIQNOJHON-ANULTFPQSA-N. The full InChI is InChI=1S/C21H24O2Se/c1-3-18-19(23-15(2)22)14-20(16-10-6-4-7-11-16)24-21(18)17-12-8-5-9-13-17/h4-13,18-21H,3,14H2,1-2H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate?
[(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate has a molecular weight of 387.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-3-ethyl-2,6-diphenylselenan-4-yl] acetate is sourced from PubChem (CID 12618585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).