(3R,4S,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

• ChemBase ID: 2176
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: CO[C@H]([C@@H](O)[C@H](O)CO)C(=O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@H](C(=O)CO)OC)O)O
• InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6+,7+/m1/s1
• InChIKey: OFSVCCCZZQKHKQ-PIYBLCFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
• IUPAC Traditional name: (3R,4S,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
• Synonyms: 3-O-Methylfructose in Linear Form

Database IDs

• PubChem SID: 46507817; 160965630
• PubChem CID: 46936383

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4780035
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6239054
• LogD (pH = 7.4): -2.623909
• Log P: -2.6239054
• Molar Refractivity: 42.313 cm^3
• Polarizability: 17.113724 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.93
• LOG S: 0.42
• Solubility (Water): 5.07e+02 g/l

DETAILS

DrugBank - DB02438

Drug information: experimental