ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate

C22H27NO5 — CID 10861963

IUPACethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-12,16,19H,5,13-14H2,1-4H3/b15-11+,17-12+/t16-,19-/m0/s1
InChIKeyDGSUPHLNCDIRAA-POGJBIFQSA-N
MW385.46 g/mol
LogP3.67
Rot. Bonds7

About ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate

ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate (PubChem CID 10861963) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate
PubChem CID10861963
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-12,16,19H,5,13-14H2,1-4H3/b15-11+,17-12+/t16-,19-/m0/s1
InChIKeyDGSUPHLNCDIRAA-POGJBIFQSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-1-oxopentane-2-sulfonyl chloride
CID 87873148
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate (CID 10861963) is ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate is CCOC(=O)/C(C)=C/C(C)=C/[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate?
The InChIKey is DGSUPHLNCDIRAA-POGJBIFQSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-27-21(25)17(4)12-15(2)11-16(3)20(24)23-19(14-28-22(23)26)13-18-9-7-6-8-10-18/h6-12,16,19H,5,13-14H2,1-4H3/b15-11+,17-12+/t16-,19-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate?
ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate has a molecular weight of 385.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate is sourced from PubChem (CID 10861963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).