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

• ChemBase ID: 153438
• Molecular Formular: C15H28O11
• Molecular Mass: 384.37622
• Monoisotopic Mass: 384.16316172
• SMILES: CCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: CCCOC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C15H28O11/c1-2-3-23-14-12(22)10(20)13(7(5-17)25-14)26-15-11(21)9(19)8(18)6(4-16)24-15/h6-22H,2-5H2,1H3
• InChIKey: HZJDMJJGLSPWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-propoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-propoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: β-D-Gal-(1→4)-β-D-Glc-1→OPr; n-Propyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside; n-Propyl β-lactoside

Database IDs

• CAS Number: 98302-29-5
• MDL Number: MFCD00079259
• PubChem SID: 162247577; 24898778
• PubChem CID: 3650195

CALCULATED PROPERTIES

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -3.1809182
• LogD (pH = 7.4): -3.1809306
• Log P: -3.180918
• Molar Refractivity: 82.3605 cm^3
• Polarizability: 34.43535 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 7
• 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): C15H28O11