(2R,4R,5S)-2-[(6-bromonaphthalen-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 188563
• Molecular Formular: C16H17BrO6
• Molecular Mass: 385.20658
• Monoisotopic Mass: 384.02085026
• SMILES: [C@H]1(C([C@@H]([C@@H](C(O1)CO)O)O)O)Oc1cc2c(cc(cc2)Br)cc1
• Canonical SMILES: OCC1O[C@H](Oc2ccc3c(c2)ccc(c3)Br)C([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12?,13-,14-,15?,16+/m1/s1
• InChIKey: NLRXQZJJCPRATR-BLLSQUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5S)-2-[(6-bromonaphthalen-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4R,5S)-2-[(6-bromonaphthalen-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164244473
• PubChem CID: 16397134

CALCULATED PROPERTIES

• Acid pKa: 12.200141
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1598417
• LogD (pH = 7.4): 1.1598349
• Log P: 1.1598418
• Molar Refractivity: 84.2563 cm^3
• Polarizability: 34.84967 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds