methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

• ChemBase ID: 287329
• Molecular Formular: C7H12O7
• Molecular Mass: 208.16598
• Monoisotopic Mass: 208.05830272
• SMILES: O=C(OC)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
• Canonical SMILES: COC(=O)C(=O)[C@H]([C@@H]([C@H](CO)O)O)O
• InChI: InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4+,5-/m0/s1
• InChIKey: KPHIBLNUVRGOGU-LMVFSUKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• IUPAC Traditional name: methyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• Synonyms: (3S,4R,5S)-Methyl 3,4,5,6-tetrahydroxy-2-oxohexanoate

Database IDs

• CAS Number: 3031-98-9
• MDL Number: MFCD00021987
• PubChem SID: 180672860
• PubChem CID: 200979

CALCULATED PROPERTIES

• Acid pKa: 8.631975
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.1112823
• LogD (pH = 7.4): -2.1356828
• Log P: -2.1109624
• Molar Refractivity: 42.4236 cm^3
• Polarizability: 17.306831 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%