2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde

C20H23NO3 — CID 10958334

IUPAC2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde
SMILESC[C@@H]1ON(Cc2ccccc2)[C@@H](CC=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-16-20(23-15-18-10-6-3-7-11-18)19(12-13-22)21(24-16)14-17-8-4-2-5-9-17/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19-,20-/m0/s1
InChIKeyXBOJJTNDIHQVFU-VDGAXYAQSA-N
MW325.41 g/mol
LogP3.37
Rot. Bonds7

About 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde

2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde (PubChem CID 10958334) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde
PubChem CID10958334
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde
SMILESC[C@@H]1ON(Cc2ccccc2)[C@@H](CC=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H23NO3/c1-16-20(23-15-18-10-6-3-7-11-18)19(12-13-22)21(24-16)14-17-8-4-2-5-9-17/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19-,20-/m0/s1
InChIKeyXBOJJTNDIHQVFU-VDGAXYAQSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592149
(4S,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060620
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 10741232
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975169
diethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975170
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
(3R,4R)-1-benzyl-3-benzyloxy-4-methoxypyrrolidine
CID 12111683
(3R,4R)-1-benzyl-3,4-dibenzyloxy-2-acetylpyrrolidine
CID 53899837

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde (CID 10958334) is 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde is C[C@@H]1ON(Cc2ccccc2)[C@@H](CC=O)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde?
The InChIKey is XBOJJTNDIHQVFU-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H23NO3/c1-16-20(23-15-18-10-6-3-7-11-18)19(12-13-22)21(24-16)14-17-8-4-2-5-9-17/h2-11,13,16,19-20H,12,14-15H2,1H3/t16-,19-,20-/m0/s1.
What are the key properties of 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde?
2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde has a molecular weight of 325.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde is sourced from PubChem (CID 10958334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).