(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl dodecanoate

• ChemBase ID: 287494
• Molecular Formular: C18H34O6
• Molecular Mass: 346.45896
• Monoisotopic Mass: 346.23553881
• SMILES: CCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@H](O)[C@H]1O)CO
• Canonical SMILES: CCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1O)O)CO
• InChI: InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1
• InChIKey: KCFFTRNUGSQDSY-BURFUSLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl dodecanoate
• IUPAC Traditional name: (1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl dodecanoate
• Synonyms: (R)-1-((2S,3R,4S)-3,4-Dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl dodecanoate

Database IDs

• CAS Number: 1338-39-2
• MDL Number: MFCD00005365
• PubChem SID: 180673025
• PubChem CID: 11645942

CALCULATED PROPERTIES

• Acid pKa: 12.87396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5744638
• LogD (pH = 7.4): 2.5744624
• Log P: 2.574464
• Molar Refractivity: 90.0809 cm^3
• Polarizability: 36.516968 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%