(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate

• ChemBase ID: 287495
• Molecular Formular: C24H44O6
• Molecular Mass: 428.60256
• Monoisotopic Mass: 428.31378913
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H]1OC[C@H](O)[C@H]1O)CO
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1O)O)CO
• InChI: InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1
• InChIKey: MPZLHRXPRGLWEB-AAZCQSIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: (1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
• Synonyms: (R)-1-((2S,3R,4S)-3,4-Dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl oleate

Database IDs

• CAS Number: 1338-43-8
• MDL Number: MFCD00064242
• PubChem SID: 180673026
• PubChem CID: 10224496

CALCULATED PROPERTIES

• Acid pKa: 12.87396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8799543
• LogD (pH = 7.4): 4.879953
• Log P: 4.8799543
• Molar Refractivity: 118.8035 cm^3
• Polarizability: 47.28733 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%