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

• ChemBase ID: 149179
• Molecular Formular: C16H20O7
• Molecular Mass: 324.3258
• Monoisotopic Mass: 324.12090298
• SMILES: c1ccc2cc(ccc2c1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)cccc3)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C16H18O6.H2O/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11;/h1-7,12-20H,8H2;1H2/t12-,13+,14+,15-,16-;/m1./s1
• InChIKey: GFPMJKVBHWMQGT-WKILGUOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-2-yloxy)oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(naphthalen-2-yloxy)oxane-3,4,5-triol hydrate
• Synonyms: 2-Naphthyl-β-D-galactopyranoside hydrate; 2-萘基-β-D-吡喃半乳糖苷 水合物

Database IDs

• CAS Number: 312693-81-5
• EC Number: 251-778-5
• MDL Number: MFCD00149268
• PubChem SID: 24888512; 162243347
• PubChem CID: 18610802

CALCULATED PROPERTIES

• Acid pKa: 12.200141
• 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: 32.007286 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -55°, c = 1 in ethanol

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

• Purity: 97%
• Empirical Formula (Hill Notation): C16H18O6 · xH2O

DETAILS

Sigma Aldrich - 860492

Packaging
100 mg in glass bottle