(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

• ChemBase ID: 306055
• Molecular Formular: C17H24O2
• Molecular Mass: 260.37126
• Monoisotopic Mass: 260.17763001
• SMILES: C=C[C@H](C#CC#C/C=C/[C@H](CCCCCCC)O)O
• Canonical SMILES: CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
• InChIKey: DSVMWGREWREVQQ-ODQHEUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
• IUPAC Traditional name: (3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
• Synonyms: Panaxydiol

Database IDs

• CAS Number: 63910-76-9

CALCULATED PROPERTIES

• Acid pKa: 13.185129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.219182
• LogD (pH = 7.4): 4.2191815
• Log P: 4.219182
• Molar Refractivity: 82.7797 cm^3
• Polarizability: 30.612877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil