(4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione

• ChemBase ID: 286701
• Molecular Formular: C11H16O7
• Molecular Mass: 260.24054
• Monoisotopic Mass: 260.08960285
• SMILES: O=C(C(=O)C)[C@]([C@]([C@@H](C)O)(C(=O)C)O)(C(=O)C)O
• Canonical SMILES: CC(=O)C(=O)[C@]([C@@](C(=O)C)([C@H](O)C)O)(C(=O)C)O
• InChI: InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1
• InChIKey: JTPRLNHAKSDJJX-DADVEIPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
• IUPAC Traditional name: (4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
• Synonyms: 1,2,3-Triacetyl-5-deoxy-D-ribose

Database IDs

• CAS Number: 62211-93-2
• MDL Number: MFCD08458459
• PubChem SID: 180672232
• PubChem CID: 52988085

CALCULATED PROPERTIES

• Acid pKa: 9.912524
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8899698
• LogD (pH = 7.4): -0.89128405
• Log P: -0.889953
• Molar Refractivity: 59.088 cm^3
• Polarizability: 23.391724 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%