[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate

C26H37N3O3 — CID 45258619

IUPAC[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
SMILESCCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C26H37N3O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25(24(21-30)28-29-27)32-26(31)23-18-13-10-14-19-23/h10-11,13-20,24-25,30H,3-9,12,21H2,1-2H3/b16-11+,20-15+,22-17+/t24-,25+/m0/s1
InChIKeyIRXXYICUHMDKIS-WWLVTEAISA-N
MW439.60 g/mol
LogP7.08
Rot. Bonds16

About [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate

[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate (PubChem CID 45258619) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
PubChem CID45258619
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
SMILESCCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C26H37N3O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25(24(21-30)28-29-27)32-26(31)23-18-13-10-14-19-23/h10-11,13-20,24-25,30H,3-9,12,21H2,1-2H3/b16-11+,20-15+,22-17+/t24-,25+/m0/s1
InChIKeyIRXXYICUHMDKIS-WWLVTEAISA-N
XLogP7.08
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.08
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'}

Analyze [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate with MolForge

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Related Compounds

(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
CID 152761516
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56612809
[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
CID 10973634
[(E,2S,3R)-2-azido-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10818216
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4E,8E,10E)-3-benzoyloxy-2-[[(2R)-2-benzoyloxyhexadecanoyl]amino]-9-methyloctadeca-4,8,10-trienoxy]oxan-2-yl]methyl benzoate
CID 45257620
(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
CID 172551638
[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate
CID 11355364
[(E,2S,3R)-2-azido-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 86751610
(E,2R)-2-[(1S)-1-azido-2-hydroxyethyl]-2-hydroxy-1-phenylheptadec-3-en-1-one
CID 18658409

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate?
The IUPAC name of [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate (CID 45258619) is [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate is CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate?
The InChIKey is IRXXYICUHMDKIS-WWLVTEAISA-N. The full InChI is InChI=1S/C26H37N3O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25(24(21-30)28-29-27)32-26(31)23-18-13-10-14-19-23/h10-11,13-20,24-25,30H,3-9,12,21H2,1-2H3/b16-11+,20-15+,22-17+/t24-,25+/m0/s1.
What are the key properties of [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate?
[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate has a molecular weight of 439.60 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate is sourced from PubChem (CID 45258619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).