(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde

C31H33NO4 — CID 122218331

IUPAC(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde
SMILESCCC(CC)O[C@H](C=O)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C31H33NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-30H,3-4H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1
InChIKeyVOLLDTKIAQFLFA-OKBRUBOKSA-N
MW483.61 g/mol
LogP6.45
Rot. Bonds11

About (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde

(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde (PubChem CID 122218331) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde
PubChem CID122218331
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde
SMILESCCC(CC)O[C@H](C=O)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C31H33NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-30H,3-4H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1
InChIKeyVOLLDTKIAQFLFA-OKBRUBOKSA-N
XLogP6.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-4-(dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11812680
[(1S,2R)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 21673053
[(1S,2S)-1-(dibenzylamino)-3-methoxy-3-oxo-1-phenylpropan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101080529
ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
CID 122218327
[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841601
[(2S)-4-(dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134905615
[(3S,4R)-4-acetyloxy-1-benzyl-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl] acetate
CID 101841168
[4-(Dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 15936548
Dimethyl 3-benzhydryl-2-oxo-1,3-oxazolidine-4,5-dicarboxylate
CID 18474968
Methyl 5-(acetyloxymethyl)-3-benzhydryl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 18474972
[(2R,3R)-3-acetyloxy-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl] acetate
CID 88272942
[3-Acetyloxy-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl] acetate
CID 88273084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde?
The IUPAC name of (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde (CID 122218331) is (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde is CCC(CC)O[C@H](C=O)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde?
The InChIKey is VOLLDTKIAQFLFA-OKBRUBOKSA-N. The full InChI is InChI=1S/C31H33NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-30H,3-4H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde?
(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde has a molecular weight of 483.61 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde is sourced from PubChem (CID 122218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).