4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

• ChemBase ID: 153551
• Molecular Formular: C13H24O11
• Molecular Mass: 356.32306
• Monoisotopic Mass: 356.13186159
• SMILES: COC1C(C(C(OC1OC(C(CO)O)C(C(C=O)O)O)CO)O)O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1OC)O)O)O
• InChI: InChI=1S/C13H24O11/c1-22-12-10(21)9(20)7(4-16)23-13(12)24-11(6(18)3-15)8(19)5(17)2-14/h2,5-13,15-21H,3-4H2,1H3
• InChIKey: SZLFAKPDFWPKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• Synonyms: 2′-O-Methyllactose; 2-Me-β-D-Gal-[1→4]-D-Glc; 4-O-(2-O-Methyl-β-D-galactopyranosyl)-D-glucopyranose

Database IDs

• CAS Number: 77667-98-2
• MDL Number: MFCD00079441
• PubChem SID: 162247690; 24896959
• PubChem CID: 4293823

CALCULATED PROPERTIES

• Acid pKa: 11.714946
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -4.69607
• LogD (pH = 7.4): -4.6960907
• Log P: -4.6960697
• Molar Refractivity: 74.5101 cm^3
• Polarizability: 30.927065 Å^3
• Polar Surface Area: 186.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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