(3R,8E,10S)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

• ChemBase ID: 306060
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: C=C[C@H](C#CC#C/C=C/[C@H](CCCCCCC)OO)O
• Canonical SMILES: CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)OO
• InChI: InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)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: SYNBBWLEYQBFQT-ODQHEUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,8E,10S)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
• IUPAC Traditional name: (3R,8E,10S)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
• Synonyms: Ginsenoyne K

Database IDs

• CAS Number: 141947-42-4

CALCULATED PROPERTIES

• Acid pKa: 11.697889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.668517
• LogD (pH = 7.4): 4.6684957
• Log P: 4.6685176
• Molar Refractivity: 84.1299 cm^3
• Polarizability: 31.292627 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil