(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

• ChemBase ID: 304625
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C=C[C@H](C#CC#C[C@H](/C=C\CCCCCCCCOC(=O)C)O)O
• Canonical SMILES: CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10-/t19-,20+/m1/s1
• InChIKey: VVURZXYIXNNJCG-KOIKSQSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate
• IUPAC Traditional name: (9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate
• Synonyms: 1-Acetoxy-9,17-octadecadiene- 12,14-diyne-11,16-diol

Database IDs

• CAS Number: 213905-35-2

CALCULATED PROPERTIES

• Acid pKa: 13.025444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.824105
• LogD (pH = 7.4): 3.824104
• Log P: 3.824105
• Molar Refractivity: 98.3069 cm^3
• Polarizability: 36.890522 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil