(3R,8S)-heptadeca-1,9-dien-4,6-diyne-3,8-diol

• ChemBase ID: 127381
• Molecular Formular: C17H24O2
• Molecular Mass: 260.37126
• Monoisotopic Mass: 260.17763001
• SMILES: O[C@@H](C#CC#C[C@@H](O)/C=C/CCCCCCC)C=C
• Canonical SMILES: CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/t16-,17+/m1/s1
• InChIKey: QWCNQXNAFCBLLV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8S)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
• IUPAC Traditional name: (3R,8S)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
• Synonyms: cis-Heptadeca-1,9-diene-4,6-diyne-3,8-diol; Falcarindiol

Database IDs

• CAS Number: 55297-87-5
• PubChem SID: 162221702
• PubChem CID: 56935895; 5281148
• Chemspider ID: 4444588
• Wikipedia Title: Falcarindiol

CALCULATED PROPERTIES

• Acid pKa: 13.025444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3750896
• LogD (pH = 7.4): 4.3750887
• Log P: 4.3750896
• Molar Refractivity: 82.6257 cm^3
• Polarizability: 30.612877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true