(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

• ChemBase ID: 156476
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
• InChIKey: DKXNBNKWCZZMJT-JVCRWLNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• Synonyms: Lactose; Lactose; Lactosum anhydricum; 乳糖; 无水乳糖

Database IDs

• CAS Number: 63-42-3
• EC Number: 200-559-2
• MDL Number: MFCD00151251
• Beilstein Number: 93796
• PubChem SID: 162250614; 24850720
• PubChem CID: 3037558

CALCULATED PROPERTIES

• Acid pKa: 11.962943
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.339196
• LogD (pH = 7.4): -5.339208
• Log P: -5.339196
• Molar Refractivity: 69.7589 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Grade: Ph Eur
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur A1206000; traceable to USP 1356676
• Empirical Formula (Hill Notation): C12H22O11