(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal

C19H23NO4 — CID 11002007

IUPAC(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
SMILESC[C@H](CC=O)[C@@H](C)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(15(2)10-11-21)8-9-18(22)20-17(13-24-19(20)23)12-16-6-4-3-5-7-16/h3-9,11,14-15,17H,10,12-13H2,1-2H3/b9-8+/t14-,15+,17-/m0/s1
InChIKeyYZRLIUCHAJECFO-QELZKYRQSA-N
MW329.40 g/mol
LogP2.99
Rot. Bonds7

About (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal

(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal (PubChem CID 11002007) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal.

Molecular Properties

Compound Name(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
PubChem CID11002007
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
SMILESC[C@H](CC=O)[C@@H](C)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(15(2)10-11-21)8-9-18(22)20-17(13-24-19(20)23)12-16-6-4-3-5-7-16/h3-9,11,14-15,17H,10,12-13H2,1-2H3/b9-8+/t14-,15+,17-/m0/s1
InChIKeyYZRLIUCHAJECFO-QELZKYRQSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
CID 57382156
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
CID 12018409
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal?
The IUPAC name of (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal (CID 11002007) is (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal.
What is the SMILES notation for (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal?
The canonical SMILES for (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal is C[C@H](CC=O)[C@@H](C)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal?
The InChIKey is YZRLIUCHAJECFO-QELZKYRQSA-N. The full InChI is InChI=1S/C19H23NO4/c1-14(15(2)10-11-21)8-9-18(22)20-17(13-24-19(20)23)12-16-6-4-3-5-7-16/h3-9,11,14-15,17H,10,12-13H2,1-2H3/b9-8+/t14-,15+,17-/m0/s1.
What are the key properties of (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal?
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal has a molecular weight of 329.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal is sourced from PubChem (CID 11002007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).