(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one

C26H39NO4 — CID 15949468

IUPAC(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C26H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)23-21-31-26(30)27(23)25(29)22-18-15-14-16-19-22/h14-20,23-24,28H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1
InChIKeyVKQNMSOJDHZUII-MLQNYIGJSA-N
MW429.60 g/mol
LogP6.27
Rot. Bonds15

About (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one

(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 15949468) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
PubChem CID15949468
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C26H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)23-21-31-26(30)27(23)25(29)22-18-15-14-16-19-22/h14-20,23-24,28H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1
InChIKeyVKQNMSOJDHZUII-MLQNYIGJSA-N
XLogP6.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
CID 57392092
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102362560
(4S)-3-benzyl-4-[(S)-[(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 10863867
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
(4S)-3-[(2S)-2-phenylselanylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23256057
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343

Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one (CID 15949468) is (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is VKQNMSOJDHZUII-MLQNYIGJSA-N. The full InChI is InChI=1S/C26H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)23-21-31-26(30)27(23)25(29)22-18-15-14-16-19-22/h14-20,23-24,28H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1.
What are the key properties of (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one?
(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 429.60 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15949468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).