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

C27H41NO4 — CID 57392091

IUPAC(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)Cc1ccccc1
InChIInChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24-22-32-27(31)28(24)26(30)21-23-18-15-14-16-19-23/h14-20,24-25,29H,2-13,21-22H2,1H3/b20-17+/t24-,25+/m0/s1
InChIKeyLGNAUSQSKOJGLU-PNIUMYDHSA-N
MW443.63 g/mol
LogP6.19
Rot. Bonds16

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

(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one (PubChem CID 57392091) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
PubChem CID57392091
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)Cc1ccccc1
InChIInChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24-22-32-27(31)28(24)26(30)21-23-18-15-14-16-19-23/h14-20,24-25,29H,2-13,21-22H2,1H3/b20-17+/t24-,25+/m0/s1
InChIKeyLGNAUSQSKOJGLU-PNIUMYDHSA-N
XLogP6.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one (CID 57392091) is (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)Cc1ccccc1.
What is the InChIKey of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one?
The InChIKey is LGNAUSQSKOJGLU-PNIUMYDHSA-N. The full InChI is InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24-22-32-27(31)28(24)26(30)21-23-18-15-14-16-19-23/h14-20,24-25,29H,2-13,21-22H2,1H3/b20-17+/t24-,25+/m0/s1.
What are the key properties of (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one?
(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one has a molecular weight of 443.63 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 57392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).