[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate

C20H23NO5 — CID 57382156

IUPAC[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
SMILESCC(=O)O/C=C\[C@@H](C)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H23NO5/c1-15(11-12-25-16(2)22)7-6-10-19(23)21-18(14-26-20(21)24)13-17-8-4-3-5-9-17/h3-6,8-12,15,18H,7,13-14H2,1-2H3/b10-6+,12-11-/t15-,18-/m0/s1
InChIKeyHWDMXZHBRBJPHK-HQUUFJDDSA-N
MW357.41 g/mol
LogP3.24
Rot. Bonds7

About [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate

[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate (PubChem CID 57382156) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate.

Molecular Properties

Compound Name[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
PubChem CID57382156
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate
SMILESCC(=O)O/C=C\[C@@H](C)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H23NO5/c1-15(11-12-25-16(2)22)7-6-10-19(23)21-18(14-26-20(21)24)13-17-8-4-3-5-9-17/h3-6,8-12,15,18H,7,13-14H2,1-2H3/b10-6+,12-11-/t15-,18-/m0/s1
InChIKeyHWDMXZHBRBJPHK-HQUUFJDDSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
CID 12018409
(4S)-4-benzyl-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 101241804
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(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
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646

Frequently Asked Questions

What is the IUPAC name of [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate?
The IUPAC name of [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate (CID 57382156) is [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate.
What is the SMILES notation for [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate?
The canonical SMILES for [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate is CC(=O)O/C=C\[C@@H](C)C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate?
The InChIKey is HWDMXZHBRBJPHK-HQUUFJDDSA-N. The full InChI is InChI=1S/C20H23NO5/c1-15(11-12-25-16(2)22)7-6-10-19(23)21-18(14-26-20(21)24)13-17-8-4-3-5-9-17/h3-6,8-12,15,18H,7,13-14H2,1-2H3/b10-6+,12-11-/t15-,18-/m0/s1.
What are the key properties of [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate?
[(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate has a molecular weight of 357.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3S,5E)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-7-oxohepta-1,5-dienyl] acetate is sourced from PubChem (CID 57382156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).