(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 182785
• Molecular Formular: C13H18O7
• Molecular Mass: 286.27782
• Monoisotopic Mass: 286.10525292
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1c(OC)cccc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccccc2OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: WBZPEZUBVIAKKS-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164238695
• PubChem CID: 111152

CALCULATED PROPERTIES

• Acid pKa: 12.200015
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.75605893
• LogD (pH = 7.4): -0.7560657
• Log P: -0.7560589
• Molar Refractivity: 66.6465 cm^3
• Polarizability: 27.165583 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds