(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one

C17H21NO3Se — CID 101070992

IUPAC(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one
SMILESC/C=C/[C@H](O)[C@@H](C)C(=O)N1C(=[Se])O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21NO3Se/c1-4-8-14(19)11(2)16(20)18-12(3)15(21-17(18)22)13-9-6-5-7-10-13/h4-12,14-15,19H,1-3H3/b8-4+/t11-,12+,14+,15+/m1/s1
InChIKeyVGEYXPMKEZGGAY-SLUJJSFFSA-N
MW366.32 g/mol
LogP1.80
Rot. Bonds4

About (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one

(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one (PubChem CID 101070992) has the molecular formula C17H21NO3Se and a molecular weight of 366.32 g/mol. Its IUPAC name is (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one.

Molecular Properties

Compound Name(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one
PubChem CID101070992
Molecular FormulaC17H21NO3Se
Molecular Weight366.32 g/mol
Exact Mass367.07
IUPAC Name(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one
SMILESC/C=C/[C@H](O)[C@@H](C)C(=O)N1C(=[Se])O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H21NO3Se/c1-4-8-14(19)11(2)16(20)18-12(3)15(21-17(18)22)13-9-6-5-7-10-13/h4-12,14-15,19H,1-3H3/b8-4+/t11-,12+,14+,15+/m1/s1
InChIKeyVGEYXPMKEZGGAY-SLUJJSFFSA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
CID 155532474
(1R,2R)-(-)-Pseudoephedrinepropionamide
CID 10799021
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
(1S,2S)-(+)-Pseudoephedrinepropionamide
CID 11138684
N-((1S,2S)-2-Hydroxy-1-methyl-2-phenylethyl)-N-methylbutanamide
CID 10537725
(4S,5R)-3-[(2S)-2-fluoro-3-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10826523
(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 15306468
(2R)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylpent-4-enamide
CID 15357554

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one?
The IUPAC name of (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one (CID 101070992) is (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one.
What is the SMILES notation for (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one?
The canonical SMILES for (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one is C/C=C/[C@H](O)[C@@H](C)C(=O)N1C(=[Se])O[C@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one?
The InChIKey is VGEYXPMKEZGGAY-SLUJJSFFSA-N. The full InChI is InChI=1S/C17H21NO3Se/c1-4-8-14(19)11(2)16(20)18-12(3)15(21-17(18)22)13-9-6-5-7-10-13/h4-12,14-15,19H,1-3H3/b8-4+/t11-,12+,14+,15+/m1/s1.
What are the key properties of (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one?
(E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one has a molecular weight of 366.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-hydroxy-2-methyl-1-[(4S,5R)-4-methyl-5-phenyl-2-selanylidene-1,3-oxazolidin-3-yl]hex-4-en-1-one is sourced from PubChem (CID 101070992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).