(2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

• ChemBase ID: 128708
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: CCC[C@@H](O)CC/C=C/C=C/C#CC#C/C=C/CO
• Canonical SMILES: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O
• InChI: InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1
• InChIKey: UPXPHJXYZGEBCW-SRFVWEJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
• IUPAC Traditional name: oenanthotoxin
• Synonyms: Enanthotoxin; Oenanthotoxin

Database IDs

• CAS Number: 20311-78-8
• PubChem SID: 162223014
• PubChem CID: 44138996; 6436464
• Wikipedia Title: Oenanthotoxin

CALCULATED PROPERTIES

• Acid pKa: 15.565614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4375517
• LogD (pH = 7.4): 3.437552
• Log P: 3.437552
• Molar Refractivity: 85.536 cm^3
• Polarizability: 30.37575 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true