(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one

C21H33NO3 — CID 59263592

IUPAC(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@H]1NC(=O)O[C@H]1CCCC
InChIInChI=1S/C21H33NO3/c1-3-5-11-14-18(23)15-12-9-7-8-10-13-16-19-20(17-6-4-2)25-21(24)22-19/h7-10,12-13,15-16,18-20,23H,3-6,11,14,17H2,1-2H3,(H,22,24)/b9-7-,10-8+,15-12+,16-13+/t18-,19-,20+/m1/s1
InChIKeyKHDIDWZLSAZOGO-DGLDKMQUSA-N
MW347.50 g/mol
LogP4.82
Rot. Bonds12

About (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one

(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one (PubChem CID 59263592) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one
PubChem CID59263592
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@H]1NC(=O)O[C@H]1CCCC
InChIInChI=1S/C21H33NO3/c1-3-5-11-14-18(23)15-12-9-7-8-10-13-16-19-20(17-6-4-2)25-21(24)22-19/h7-10,12-13,15-16,18-20,23H,3-6,11,14,17H2,1-2H3,(H,22,24)/b9-7-,10-8+,15-12+,16-13+/t18-,19-,20+/m1/s1
InChIKeyKHDIDWZLSAZOGO-DGLDKMQUSA-N
XLogP4.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one (CID 59263592) is (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one is CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@H]1NC(=O)O[C@H]1CCCC.
What is the InChIKey of (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one?
The InChIKey is KHDIDWZLSAZOGO-DGLDKMQUSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-5-11-14-18(23)15-12-9-7-8-10-13-16-19-20(17-6-4-2)25-21(24)22-19/h7-10,12-13,15-16,18-20,23H,3-6,11,14,17H2,1-2H3,(H,22,24)/b9-7-,10-8+,15-12+,16-13+/t18-,19-,20+/m1/s1.
What are the key properties of (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one?
(4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one has a molecular weight of 347.50 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-4-[(1E,3E,5Z,7E,9R)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59263592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).