(3S,4R,5R)-1,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

• ChemBase ID: 312845
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H](C(=O)CO)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/h5-15,17-21H,1-3H2/t5-,6-,7-,8+,9+,10-,11-,12+/m1/s1
• InChIKey: PFCRQPBOOFTZGQ-VZXVHDRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-1,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one
• IUPAC Traditional name: (3S,4R,5R)-1,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one
• Synonyms: Cephulac; Cholac; Heptalac; Enulose; Lactulose (Enulose)

Database IDs

• CAS Number: 4618-18-2

CALCULATED PROPERTIES

• Acid pKa: 11.913148
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.0378675
• LogD (pH = 7.4): -5.037881
• Log P: -5.0378675
• Molar Refractivity: 69.9751 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base