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

• ChemBase ID: 105552
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O=C([C@H](O)[C@@H](O)[C@H](O)CO)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@H](C(=O)CO)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1
• InChIKey: BJHIKXHVCXFQLS-PYWDMBMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC Traditional name: D-sorbose
• Synonyms: D-(+)-Sorbose; D-Sorbose; D(+)-Sorbose; D(+)-Sorbose; D-(+)-SORBOSE; D-Sorbose; D-山梨糖; 山梨糖; D(+)-山梨糖; D-山梨糖

Database IDs

• CAS Number: 3615-56-3
• EC Number: 222-796-0
• MDL Number: MFCD00151095
• Beilstein Number: 1724559
• PubChem SID: 24899622; 162092557
• PubChem CID: 107428

CALCULATED PROPERTIES

• Acid pKa: 9.481385
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2670772
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• Molar Refractivity: 37.5618 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.); 163-165°C
• Optical Rotation: [α]25/D +42°, c = 1 in H2O

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 98%
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - S4887

包装
100, 500 mg in poly bottle