[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate

C25H39N3O3 — CID 54166218

IUPAC[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/t23-,24+/m0/s1
InChIKeyORUYONFWESLTQS-BJKOFHAPSA-N
MW429.61 g/mol
LogP7.14
Rot. Bonds18

About [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate

[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate (PubChem CID 54166218) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate
PubChem CID54166218
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/t23-,24+/m0/s1
InChIKeyORUYONFWESLTQS-BJKOFHAPSA-N
XLogP7.14
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate
CID 11777213
3-Hydroxybutyl benzoate
CID 570741
2-(Diethylamino)-3-hydroxy-3-phenylpropyl benzoate
CID 54186
[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
CID 10640231
[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
CID 11222691
[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
CID 11289235
[(3R,7S,10R,11R)-10-hydroxy-3,7,11-trimethylhexadecyl] benzoate
CID 162845959
2,4-Pentanediol monobenzoate
CID 12265809
[(E,2R,3R)-1,2-dihydroxyoctadec-4-en-3-yl] benzoate
CID 11407057
5-Hydroxyhexan-2-yl benzoate
CID 10933048
4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)-
CID 10972033
4-azido-4-deoxy-3,6-di-O-benzoyl-d-galactal
CID 11211161

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate?
The IUPAC name of [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate (CID 54166218) is [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate?
The canonical SMILES for [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate?
The InChIKey is ORUYONFWESLTQS-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/t23-,24+/m0/s1.
What are the key properties of [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate?
[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate has a molecular weight of 429.61 g/mol, XLogP of 7.14, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 54166218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).