[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate

C26H43NO5S — CID 11179143

IUPAC[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C26H43NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24(32-33(2,29)30)25(28)23-21-31-26(27-23)22-18-15-14-16-19-22/h14-16,18-19,23-25,28H,3-13,17,20-21H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyCGMNCLAYOCAQEF-GVAUOCQISA-N
MW481.70 g/mol
LogP5.63
Rot. Bonds18

About [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate

[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate (PubChem CID 11179143) has the molecular formula C26H43NO5S and a molecular weight of 481.70 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate
PubChem CID11179143
Molecular FormulaC26H43NO5S
Molecular Weight481.70 g/mol
Exact Mass481.29
IUPAC Name[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C26H43NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24(32-33(2,29)30)25(28)23-21-31-26(27-23)22-18-15-14-16-19-22/h14-16,18-19,23-25,28H,3-13,17,20-21H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyCGMNCLAYOCAQEF-GVAUOCQISA-N
XLogP5.63
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate?
The IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate (CID 11179143) is [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate?
The canonical SMILES for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate is CCCCCCCCCCCCCC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate?
The InChIKey is CGMNCLAYOCAQEF-GVAUOCQISA-N. The full InChI is InChI=1S/C26H43NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24(32-33(2,29)30)25(28)23-21-31-26(27-23)22-18-15-14-16-19-22/h14-16,18-19,23-25,28H,3-13,17,20-21H2,1-2H3/t23-,24+,25-/m0/s1.
What are the key properties of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate?
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate has a molecular weight of 481.70 g/mol, XLogP of 5.63, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecan-2-yl] methanesulfonate is sourced from PubChem (CID 11179143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).