(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

• ChemBase ID: 108593
• Molecular Formular: C7H14O7
• Molecular Mass: 210.18186
• Monoisotopic Mass: 210.07395279
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
• InChIKey: HSNZZMHEPUFJNZ-QMTIVRBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
• IUPAC Traditional name: mannoheptulose
• Synonyms: D-MANNOHEPTULOSE; Mannoheptulose

Database IDs

• CAS Number: 3615-44-9
• PubChem SID: 162095509
• PubChem CID: 12600
• Chemspider ID: 12080
• Wikipedia Title: Mannoheptulose

CALCULATED PROPERTIES

• Acid pKa: 8.913411
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -3.8975344
• LogD (pH = 7.4): -3.910473
• Log P: -3.8973668
• Molar Refractivity: 43.5243 cm^3
• Polarizability: 17.76673 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false