(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate

• ChemBase ID: 288461
• Molecular Formular: C16H22O11
• Molecular Mass: 390.33928
• Monoisotopic Mass: 390.11621152
• SMILES: O=C[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1
• InChIKey: UAOKXEHOENRFMP-ZJIFWQFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate
• IUPAC Traditional name: (2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate
• Synonyms: (2R,3R,4S,5R)-6-Oxohexane-1,2,3,4,5-pentayl pentaacetate

Database IDs

• CAS Number: 3891-59-6
• MDL Number: MFCD00080787
• PubChem SID: 180673992
• PubChem CID: 92972

CALCULATED PROPERTIES

• Acid pKa: 10.391573
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3627391
• LogD (pH = 7.4): -1.3631757
• Log P: -1.3627335
• Molar Refractivity: 83.1031 cm^3
• Polarizability: 34.51717 Å^3
• Polar Surface Area: 148.57 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%