(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one

C26H43NO4 — CID 56653265

IUPAC(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25(24(29)21-28)31-26(30)27(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25,28-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1
InChIKeyOWYHPLHJTZAADI-DSITVLBTSA-N
MW433.63 g/mol
LogP5.82
Rot. Bonds17

About (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one

(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one (PubChem CID 56653265) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
PubChem CID56653265
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25(24(29)21-28)31-26(30)27(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25,28-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1
InChIKeyOWYHPLHJTZAADI-DSITVLBTSA-N
XLogP5.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one (CID 56653265) is (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one is CCCCCCCCCCCCCC[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)N1Cc1ccccc1.
What is the InChIKey of (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one?
The InChIKey is OWYHPLHJTZAADI-DSITVLBTSA-N. The full InChI is InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-25(24(29)21-28)31-26(30)27(23)20-22-17-14-13-15-18-22/h13-15,17-18,23-25,28-29H,2-12,16,19-21H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one?
(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one has a molecular weight of 433.63 g/mol, XLogP of 5.82, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 56653265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).