(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 4236
• Molecular Formular: C13H24O11
• Molecular Mass: 356.32306
• Monoisotopic Mass: 356.13186159
• SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
• InChIKey: FHNIYFZSHCGBPP-ABBMIVAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @β-methyllactoside; methyl lactoside
• Synonyms: BETA-METHYLLACTOSIDE; β-D-Gal-[1→4]-β-D-Glc-1→OMe; Methyl β-lactoside; Methyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside

Database IDs

• CAS Number: 7216-69-5
• MDL Number: MFCD00079443
• PubChem SID: 24896968; 160967668; 46505957
• PubChem CID: 121942

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.940194
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -4.0602484
• LogD (pH = 7.4): -4.060261
• Log P: -4.0602484
• Molar Refractivity: 73.0879 cm^3
• Polarizability: 30.830313 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.66
• LOG S: 0.2
• Solubility (Water): 5.69e+02 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C13H24O11

DETAILS

DrugBank - DB04681

Drug information: experimental