(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one

C17H23NO3 — CID 134853269

IUPAC(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1OC(=O)N[C@H]1C/C=C/CCCOCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-14-16(18-17(19)21-14)11-7-2-3-8-12-20-13-15-9-5-4-6-10-15/h2,4-7,9-10,14,16H,3,8,11-13H2,1H3,(H,18,19)/b7-2+/t14-,16-/m0/s1
InChIKeyWQLRFRQNQSLMNH-FZHYMUGLSA-N
MW289.37 g/mol
LogP3.43
Rot. Bonds8

About (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one

(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one (PubChem CID 134853269) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one
PubChem CID134853269
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1OC(=O)N[C@H]1C/C=C/CCCOCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-14-16(18-17(19)21-14)11-7-2-3-8-12-20-13-15-9-5-4-6-10-15/h2,4-7,9-10,14,16H,3,8,11-13H2,1H3,(H,18,19)/b7-2+/t14-,16-/m0/s1
InChIKeyWQLRFRQNQSLMNH-FZHYMUGLSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one (CID 134853269) is (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one is C[C@@H]1OC(=O)N[C@H]1C/C=C/CCCOCc1ccccc1.
What is the InChIKey of (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one?
The InChIKey is WQLRFRQNQSLMNH-FZHYMUGLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-14-16(18-17(19)21-14)11-7-2-3-8-12-20-13-15-9-5-4-6-10-15/h2,4-7,9-10,14,16H,3,8,11-13H2,1H3,(H,18,19)/b7-2+/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one?
(4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one has a molecular weight of 289.37 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-methyl-4-[(E)-6-phenylmethoxyhex-2-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134853269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).