(3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 125739
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1
• InChIKey: WQZGKKKJIJFFOK-RSVSWTKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Systematic name: (2S,3R,4R)-2,3,4,5,6-Pentahydroxyhexanal
• IUPAC Traditional name: altrose
• Synonyms: Altrose; Alt; D-Altrose; D-阿卓糖

Database IDs

• CAS Number: 1990-29-0
• EC Number: 217-870-4
• Beilstein Number: 1724621
• PubChem SID: 162220089
• PubChem CID: 441032
• Chemspider ID: 389851
• Wikipedia Title: Altrose

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12O6