(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 125954
• Molecular Formular: C24H42O7
• Molecular Mass: 442.58608
• Monoisotopic Mass: 442.29305368
• SMILES: OC1=C(O)C(=O)O[C@@H]1[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O
• InChI: InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1
• InChIKey: LITUBCVUXPBCGA-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: ascorbyl stearate
• Synonyms: E304; L-Ascorbic acid, 6-octadecanoate; Ascorbyl monooctadecanoate; Ascorbyl stearate

Database IDs

• CAS Number: 10605-09-1
• EC Number: 234-231-5
• PubChem SID: 162220297
• PubChem CID: 54725318; 10343784
• CHEMBL: 218804
• Chemspider ID: 18619275
• Wikipedia Title: Ascorbyl_stearate

CALCULATED PROPERTIES

• Acid pKa: 4.4510617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8119626
• LogD (pH = 7.4): 3.0484347
• Log P: 5.896632
• Molar Refractivity: 119.8255 cm^3
• Polarizability: 47.384228 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Safety Statements: R