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

C20H22O2Se — CID 12618580

IUPAC[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2)[Se][C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H22O2Se/c1-14-18(22-15(2)21)13-19(16-9-5-3-6-10-16)23-20(14)17-11-7-4-8-12-17/h3-12,14,18-20H,13H2,1-2H3/t14-,18+,19+,20-/m1/s1
InChIKeyRUOXXJRXNMGBCS-QRKUABHPSA-N
MW373.35 g/mol
LogP4.14
Rot. Bonds3

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

[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate (PubChem CID 12618580) has the molecular formula C20H22O2Se and a molecular weight of 373.35 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
PubChem CID12618580
Molecular FormulaC20H22O2Se
Molecular Weight373.35 g/mol
Exact Mass374.08
IUPAC Name[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2)[Se][C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H22O2Se/c1-14-18(22-15(2)21)13-19(16-9-5-3-6-10-16)23-20(14)17-11-7-4-8-12-17/h3-12,14,18-20H,13H2,1-2H3/t14-,18+,19+,20-/m1/s1
InChIKeyRUOXXJRXNMGBCS-QRKUABHPSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 54.14
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-ethyl-2,6-diphenylselenan-4-yl] acetate
CID 12618585
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate (CID 12618580) is [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](c2ccccc2)[Se][C@@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate?
The InChIKey is RUOXXJRXNMGBCS-QRKUABHPSA-N. The full InChI is InChI=1S/C20H22O2Se/c1-14-18(22-15(2)21)13-19(16-9-5-3-6-10-16)23-20(14)17-11-7-4-8-12-17/h3-12,14,18-20H,13H2,1-2H3/t14-,18+,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate?
[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate has a molecular weight of 373.35 g/mol, XLogP of 4.14, 3 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-methyl-2,6-diphenylselenan-4-yl] acetate is sourced from PubChem (CID 12618580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).