(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-1-yloxy)oxane-3,4,5-triol

• ChemBase ID: 104403
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: O(c1cccc2c1cccc2)[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1
• InChIKey: CVAOQMBKGUKOIZ-LYYZXLFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-1-yloxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-1-yloxy)oxane-3,4,5-triol
• Synonyms: α-NAPHTHYL β-D-GALACTOPYRANOSIDE; 1-Naphthyl β-D-galactopyranoside

Database IDs

• CAS Number: 41335-32-4
• EC Number: 255-321-0
• MDL Number: MFCD00067612
• PubChem SID: 162091457
• PubChem CID: 6451712

CALCULATED PROPERTIES

• Acid pKa: 12.200113
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.39108908
• LogD (pH = 7.4): 0.3910823
• Log P: 0.39108917
• Molar Refractivity: 76.6335 cm^3
• Polarizability: 32.01105 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter